[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate

C41H48F4N4O5 — CID 157177457

IUPAC[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)CCC(=O)[C@@H](N)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C41H48F4N4O5/c1-24(2)37(46)34(50)19-20-35(51)54-23-27-15-18-30(22-32(27)41(43,44)45)48-39(52)31-11-7-21-49(40(53)36-25(3)8-6-12-33(36)42)38(31)26-13-16-29(17-14-26)47-28-9-4-5-10-28/h6,8,12-18,22,24,28,31,37-38,47H,4-5,7,9-11,19-21,23,46H2,1-3H3,(H,48,52)/t31-,37-,38-/m0/s1
InChIKeyAOEHWOYJJZNINI-VPXYQHSDSA-N
MW752.85 g/mol
LogP8.12
Rot. Bonds13

About [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate

[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate (PubChem CID 157177457) has the molecular formula C41H48F4N4O5 and a molecular weight of 752.85 g/mol. Its IUPAC name is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate.

Molecular Properties

Compound Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate
PubChem CID157177457
Molecular FormulaC41H48F4N4O5
Molecular Weight752.85 g/mol
Exact Mass752.36
IUPAC Name[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)CCC(=O)[C@@H](N)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C41H48F4N4O5/c1-24(2)37(46)34(50)19-20-35(51)54-23-27-15-18-30(22-32(27)41(43,44)45)48-39(52)31-11-7-21-49(40(53)36-25(3)8-6-12-33(36)42)38(31)26-13-16-29(17-14-26)47-28-9-4-5-10-28/h6,8,12-18,22,24,28,31,37-38,47H,4-5,7,9-11,19-21,23,46H2,1-3H3,(H,48,52)/t31-,37-,38-/m0/s1
InChIKeyAOEHWOYJJZNINI-VPXYQHSDSA-N
XLogP8.12
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.85
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate with MolForge

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Related Compounds

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138609002
4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid
CID 161475848
(2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 130231869
(2R,3S)-2-(4-aminophenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[(3,3,4,4-tetradeuteriocyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 159211116
(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 121381991
(2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138608993
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl N-cyclopentyl-N-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]carbamate
CID 131976867
cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium
CID 156738073
2-chloroacetyl chloride;(2R,3S)-2-[4-[(2-chloroacetyl)-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-[cyclopentyl-[2-(dimethylamino)acetyl]amino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;methane;N-methylmethanamine
CID 159407852

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate?
The IUPAC name of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate (CID 157177457) is [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate.
What is the SMILES notation for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate?
The canonical SMILES for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)CCC(=O)[C@@H](N)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate?
The InChIKey is AOEHWOYJJZNINI-VPXYQHSDSA-N. The full InChI is InChI=1S/C41H48F4N4O5/c1-24(2)37(46)34(50)19-20-35(51)54-23-27-15-18-30(22-32(27)41(43,44)45)48-39(52)31-11-7-21-49(40(53)36-25(3)8-6-12-33(36)42)38(31)26-13-16-29(17-14-26)47-28-9-4-5-10-28/h6,8,12-18,22,24,28,31,37-38,47H,4-5,7,9-11,19-21,23,46H2,1-3H3,(H,48,52)/t31-,37-,38-/m0/s1.
What are the key properties of [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate?
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate has a molecular weight of 752.85 g/mol, XLogP of 8.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate is sourced from PubChem (CID 157177457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).