N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide

C32H37FN4O3 — CID 98101835

IUPACN'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
SMILESCc1ccc(N(C(=O)CCCC(=O)Nc2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1C
InChIInChI=1S/C32H37FN4O3/c1-22-14-19-27(21-23(22)2)37(30(39)13-8-12-29(38)36-28-11-6-7-20-34-28)31(24-15-17-25(33)18-16-24)32(40)35-26-9-4-3-5-10-26/h6-7,11,14-21,26,31H,3-5,8-10,12-13H2,1-2H3,(H,35,40)(H,34,36,38)/t31-/m0/s1
InChIKeyGEEKFUBDNWEIOM-HKBQPEDESA-N
MW544.67 g/mol
LogP6.17
Rot. Bonds10

About N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide

N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide (PubChem CID 98101835) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
PubChem CID98101835
Molecular FormulaC32H37FN4O3
Molecular Weight544.67 g/mol
Exact Mass544.28
IUPAC NameN'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
SMILESCc1ccc(N(C(=O)CCCC(=O)Nc2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1C
InChIInChI=1S/C32H37FN4O3/c1-22-14-19-27(21-23(22)2)37(30(39)13-8-12-29(38)36-28-11-6-7-20-34-28)31(24-15-17-25(33)18-16-24)32(40)35-26-9-4-3-5-10-26/h6-7,11,14-21,26,31H,3-5,8-10,12-13H2,1-2H3,(H,35,40)(H,34,36,38)/t31-/m0/s1
InChIKeyGEEKFUBDNWEIOM-HKBQPEDESA-N
XLogP6.17
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197288
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197214
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197347
N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197212
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 98102004
N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197371
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'-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
CID 3197274
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide (CID 98101835) is N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide is Cc1ccc(N(C(=O)CCCC(=O)Nc2ccccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1C.
What is the InChIKey of N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
The InChIKey is GEEKFUBDNWEIOM-HKBQPEDESA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-22-14-19-27(21-23(22)2)37(30(39)13-8-12-29(38)36-28-11-6-7-20-34-28)31(24-15-17-25(33)18-16-24)32(40)35-26-9-4-3-5-10-26/h6-7,11,14-21,26,31H,3-5,8-10,12-13H2,1-2H3,(H,35,40)(H,34,36,38)/t31-/m0/s1.
What are the key properties of N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide?
N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide has a molecular weight of 544.67 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 98101835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).