4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C31H27F3N6O2 — CID 166556307

IUPAC4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cccc(-c2nc3cc(CNC[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)c1
InChIInChI=1S/C31H27F3N6O2/c1-40-17-37-39-29(40)24-10-18(14-35)8-9-23(24)20-4-2-5-21(13-20)30-38-26-12-19(11-25(28(26)42-30)31(32,33)34)15-36-16-22-6-3-7-27(22)41/h2,4-5,8-13,17,22,27,36,41H,3,6-7,15-16H2,1H3/t22-,27-/m0/s1
InChIKeyWCRUOZLQSKJQMF-CUNXSJBXSA-N
MW572.59 g/mol
LogP6.10
Rot. Bonds7

About 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 166556307) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID166556307
Molecular FormulaC31H27F3N6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cccc(-c2nc3cc(CNC[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)c1
InChIInChI=1S/C31H27F3N6O2/c1-40-17-37-39-29(40)24-10-18(14-35)8-9-23(24)20-4-2-5-21(13-20)30-38-26-12-19(11-25(28(26)42-30)31(32,33)34)15-36-16-22-6-3-7-27(22)41/h2,4-5,8-13,17,22,27,36,41H,3,6-7,15-16H2,1H3/t22-,27-/m0/s1
InChIKeyWCRUOZLQSKJQMF-CUNXSJBXSA-N
XLogP6.10
TPSA112.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Related Compounds

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
CID 166556551
4-(5-Cyano-7-isopropyl-1,3-benzoxazol-2-yl)-N-({(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl}methyl)benzamide
CID 68785638
2-[3-[3-[[3-Fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176198
N-[3-[3-[7-cyano-5-[[3-[cyclobutylidene(hydroxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-fluorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135176392
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[2-oxo-3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-oxazolidin-5-yl]methyl]benzamide
CID 145536079
cis-(1R,2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-2-methoxycyclopentan-1-amine
CID 166556174
1-[[2-[3-[4-Fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol
CID 166556186
cis-(1R,2S)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
CID 166556190
5-(5-Azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazole
CID 166556194
(2R)-N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-fluoro-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine
CID 166556196
1-[[6,7-Difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol
CID 166556208
2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine
CID 166556214

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 166556307) is 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cccc(-c2nc3cc(CNC[C@@H]4CCC[C@@H]4O)cc(C(F)(F)F)c3o2)c1.
What is the InChIKey of 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is WCRUOZLQSKJQMF-CUNXSJBXSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c1-40-17-37-39-29(40)24-10-18(14-35)8-9-23(24)20-4-2-5-21(13-20)30-38-26-12-19(11-25(28(26)42-30)31(32,33)34)15-36-16-22-6-3-7-27(22)41/h2,4-5,8-13,17,22,27,36,41H,3,6-7,15-16H2,1H3/t22-,27-/m0/s1.
What are the key properties of 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 572.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[[[(1S,2S)-2-hydroxycyclopentyl]methylamino]methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 166556307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).