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

C31H32ClF3N4O3 — CID 98101912

IUPACN'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
SMILESO=C(CCCC(=O)N(c1cccc(C(F)(F)F)c1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1
InChIInChI=1S/C31H32ClF3N4O3/c32-23-17-15-21(16-18-23)29(30(42)37-24-9-2-1-3-10-24)39(25-11-6-8-22(20-25)31(33,34)35)28(41)14-7-13-27(40)38-26-12-4-5-19-36-26/h4-6,8,11-12,15-20,24,29H,1-3,7,9-10,13-14H2,(H,37,42)(H,36,38,40)/t29-/m0/s1
InChIKeyLDFXAWUHPMEZBJ-LJAQVGFWSA-N
MW601.07 g/mol
LogP7.09
Rot. Bonds10

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

N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide (PubChem CID 98101912) has the molecular formula C31H32ClF3N4O3 and a molecular weight of 601.07 g/mol. Its IUPAC name is N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide.

Molecular Properties

Compound NameN'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
PubChem CID98101912
Molecular FormulaC31H32ClF3N4O3
Molecular Weight601.07 g/mol
Exact Mass600.21
IUPAC NameN'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
SMILESO=C(CCCC(=O)N(c1cccc(C(F)(F)F)c1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1
InChIInChI=1S/C31H32ClF3N4O3/c32-23-17-15-21(16-18-23)29(30(42)37-24-9-2-1-3-10-24)39(25-11-6-8-22(20-25)31(33,34)35)28(41)14-7-13-27(40)38-26-12-4-5-19-36-26/h4-6,8,11-12,15-20,24,29H,1-3,7,9-10,13-14H2,(H,37,42)(H,36,38,40)/t29-/m0/s1
InChIKeyLDFXAWUHPMEZBJ-LJAQVGFWSA-N
XLogP7.09
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.07
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102149
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197214
N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 98102004
N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197434
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(2-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197375
N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 98101835
N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197212
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
CID 98101924
N'-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
CID 3197274
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197288

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide?
The IUPAC name of N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide (CID 98101912) is N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide.
What is the SMILES notation for N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide?
The canonical SMILES for N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide is O=C(CCCC(=O)N(c1cccc(C(F)(F)F)c1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1.
What is the InChIKey of N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide?
The InChIKey is LDFXAWUHPMEZBJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32ClF3N4O3/c32-23-17-15-21(16-18-23)29(30(42)37-24-9-2-1-3-10-24)39(25-11-6-8-22(20-25)31(33,34)35)28(41)14-7-13-27(40)38-26-12-4-5-19-36-26/h4-6,8,11-12,15-20,24,29H,1-3,7,9-10,13-14H2,(H,37,42)(H,36,38,40)/t29-/m0/s1.
What are the key properties of N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide?
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide has a molecular weight of 601.07 g/mol, XLogP of 7.09, 10 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-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide is sourced from PubChem (CID 98101912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).