N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide

C32H35F3N4O4 — CID 98102042

IUPACN'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H35F3N4O4/c1-43-26-18-16-22(17-19-26)30(31(42)37-24-10-3-2-4-11-24)39(25-12-7-9-23(21-25)32(33,34)35)29(41)15-8-14-28(40)38-27-13-5-6-20-36-27/h5-7,9,12-13,16-21,24,30H,2-4,8,10-11,14-15H2,1H3,(H,37,42)(H,36,38,40)/t30-/m0/s1
InChIKeySDKLCZBYOZJDNN-PMERELPUSA-N
MW596.65 g/mol
LogP6.44
Rot. Bonds11

About N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide

N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide (PubChem CID 98102042) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
PubChem CID98102042
Molecular FormulaC32H35F3N4O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC NameN'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H35F3N4O4/c1-43-26-18-16-22(17-19-26)30(31(42)37-24-10-3-2-4-11-24)39(25-12-7-9-23(21-25)32(33,34)35)29(41)15-8-14-28(40)38-27-13-5-6-20-36-27/h5-7,9,12-13,16-21,24,30H,2-4,8,10-11,14-15H2,1H3,(H,37,42)(H,36,38,40)/t30-/m0/s1
InChIKeySDKLCZBYOZJDNN-PMERELPUSA-N
XLogP6.44
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197288
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197286
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197297
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197360
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102149
N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197434
N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 98101835
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197371
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)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide?
The IUPAC name of N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide (CID 98102042) is N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide.
What is the SMILES notation for N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide?
The canonical SMILES for N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide?
The InChIKey is SDKLCZBYOZJDNN-PMERELPUSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-43-26-18-16-22(17-19-26)30(31(42)37-24-10-3-2-4-11-24)39(25-12-7-9-23(21-25)32(33,34)35)29(41)15-8-14-28(40)38-27-13-5-6-20-36-27/h5-7,9,12-13,16-21,24,30H,2-4,8,10-11,14-15H2,1H3,(H,37,42)(H,36,38,40)/t30-/m0/s1.
What are the key properties of N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide?
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide has a molecular weight of 596.65 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide is sourced from PubChem (CID 98102042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).