trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C30H31FN4O3 — CID 58582361

IUPACtrans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CO)nc3ccccc32)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H31FN4O3/c31-22-15-13-21(14-16-22)28(29(32)37)34-30(38)24-6-2-1-5-23(24)20-11-9-19(10-12-20)17-35-26-8-4-3-7-25(26)33-27(35)18-36/h3-4,7-16,23-24,28,36H,1-2,5-6,17-18H2,(H2,32,37)(H,34,38)/t23-,24+,28-/m0/s1
InChIKeyPPRBYKRLWFAPMI-JPYHZWLXSA-N
MW514.60 g/mol
LogP4.33
Rot. Bonds8

About trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 58582361) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID58582361
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Nametrans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CO)nc3ccccc32)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H31FN4O3/c31-22-15-13-21(14-16-22)28(29(32)37)34-30(38)24-6-2-1-5-23(24)20-11-9-19(10-12-20)17-35-26-8-4-3-7-25(26)33-27(35)18-36/h3-4,7-16,23-24,28,36H,1-2,5-6,17-18H2,(H2,32,37)(H,34,38)/t23-,24+,28-/m0/s1
InChIKeyPPRBYKRLWFAPMI-JPYHZWLXSA-N
XLogP4.33
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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(+)-2-(2-(1H-Benzo[d]imidazol-1-yl)-N-(3-fluorophenyl)acetamido)-N-cyclopentyl-2-o-tolylacetamide
CID 124604738
(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexyl-N-Phenylacetamide
CID 126962409
(2s)-N,2-Dicyclohexyl-2-{5,6-Difluoro-2-[(R)-Methoxy(Phenyl)methyl]-1h-Benzimidazol-1-Yl}acetamide
CID 126962410
(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexyl-N-(2-Fluorophenyl)acetamide
CID 126962412
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[2-[4-[4-(2-methylbenzimidazol-1-yl)butyl]phenyl]propanoylamino]propanoyl]amino]hexanamide
CID 473547
2-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2-phenylethyl)acetamide
CID 4882839
N-[2-(4-fluorophenyl)ethyl]-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
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2-{2-[(2-hydroxyethyl)amino]-1H-benzimidazol-1-yl}-1-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 58582361) is trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CO)nc3ccccc32)cc1)c1ccc(F)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is PPRBYKRLWFAPMI-JPYHZWLXSA-N. The full InChI is InChI=1S/C30H31FN4O3/c31-22-15-13-21(14-16-22)28(29(32)37)34-30(38)24-6-2-1-5-23(24)20-11-9-19(10-12-20)17-35-26-8-4-3-7-25(26)33-27(35)18-36/h3-4,7-16,23-24,28,36H,1-2,5-6,17-18H2,(H2,32,37)(H,34,38)/t23-,24+,28-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58582361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).