ULX

[4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)-3-nitrophenyl]methanol

Created: 2022-08-23
Last modified:  2023-07-26

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count1
Bond Count74
Aromatic Bond Count22
2D diagram of ULX
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Chemical Component Summary

Name[4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)-3-nitrophenyl]methanol
Systematic Name (OpenEye OEToolkits)[3-[bis(oxidanyl)amino]-4-[[(3~{R})-1-(1~{H}-indol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]phenyl]methanol
FormulaC29 H31 F3 N4 O3
Molecular Weight540.577
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(cc1)CC1(CCN(Cc2c[NH]c3ccccc23)C1)CNc1ccc(CO)cc1N(O)O
SMILESCACTVS3.385OCc1ccc(NC[C]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5ccc(cc5)C(F)(F)F)c(c1)N(O)O
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)(Cc4ccc(cc4)C(F)(F)F)CNc5ccc(cc5N(O)O)CO
Canonical SMILESCACTVS3.385 OCc1ccc(NC[C@]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5ccc(cc5)C(F)(F)F)c(c1)N(O)O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)c(c[nH]2)CN3CC[C@](C3)(Cc4ccc(cc4)C(F)(F)F)CNc5ccc(cc5N(O)O)CO
InChIInChI1.06 InChI=1S/C29H31F3N4O3/c30-29(31,32)23-8-5-20(6-9-23)14-28(18-34-26-10-7-21(17-37)13-27(26)36(38)39)11-12-35(19-28)16-22-15-33-25-4-2-1-3-24(22)25/h1-10,13,15,33-34,37-39H,11-12,14,16-19H2/t28-/m0/s1
InChIKeyInChI1.06 IYYLJCBCDAMUPF-NDEPHWFRSA-N

Related Resource References

Resource NameReference
PubChem 168451702