N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide

C31H34ClFN4O3 — CID 98101924

IUPACN'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1
InChIInChI=1S/C31H34ClFN4O3/c32-24-16-14-23(15-17-24)30(31(40)35-26-7-2-1-3-8-26)37(21-22-12-18-25(33)19-13-22)29(39)11-6-10-28(38)36-27-9-4-5-20-34-27/h4-5,9,12-20,26,30H,1-3,6-8,10-11,21H2,(H,35,40)(H,34,36,38)/t30-/m0/s1
InChIKeyKGHPMSXTHRYTSW-PMERELPUSA-N
MW565.09 g/mol
LogP6.20
Rot. Bonds11

About N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide

N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide (PubChem CID 98101924) has the molecular formula C31H34ClFN4O3 and a molecular weight of 565.09 g/mol. Its IUPAC name is N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
PubChem CID98101924
Molecular FormulaC31H34ClFN4O3
Molecular Weight565.09 g/mol
Exact Mass564.23
IUPAC NameN'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1
InChIInChI=1S/C31H34ClFN4O3/c32-24-16-14-23(15-17-24)30(31(40)35-26-7-2-1-3-8-26)37(21-22-12-18-25(33)19-13-22)29(39)11-6-10-28(38)36-27-9-4-5-20-34-27/h4-5,9,12-20,26,30H,1-3,6-8,10-11,21H2,(H,35,40)(H,34,36,38)/t30-/m0/s1
InChIKeyKGHPMSXTHRYTSW-PMERELPUSA-N
XLogP6.20
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.09
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-benzyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197364
N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
CID 98101867
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197214
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102149
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-2-ylpentanediamide
CID 98101929
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylpentanediamide
CID 3197370
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197347
N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 98101835
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(2-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197375
N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 98102004

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide (CID 98101924) is N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide is O=C(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1.
What is the InChIKey of N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide?
The InChIKey is KGHPMSXTHRYTSW-PMERELPUSA-N. The full InChI is InChI=1S/C31H34ClFN4O3/c32-24-16-14-23(15-17-24)30(31(40)35-26-7-2-1-3-8-26)37(21-22-12-18-25(33)19-13-22)29(39)11-6-10-28(38)36-27-9-4-5-20-34-27/h4-5,9,12-20,26,30H,1-3,6-8,10-11,21H2,(H,35,40)(H,34,36,38)/t30-/m0/s1.
What are the key properties of N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide?
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide has a molecular weight of 565.09 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 98101924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).