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

C30H31ClF2N4O3 — CID 3197214

IUPACN'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1ccc(F)c(Cl)c1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C30H31ClF2N4O3/c31-24-19-23(16-17-25(24)33)37(28(39)11-6-10-27(38)36-26-9-4-5-18-34-26)29(20-12-14-21(32)15-13-20)30(40)35-22-7-2-1-3-8-22/h4-5,9,12-19,22,29H,1-3,6-8,10-11H2,(H,35,40)(H,34,36,38)
InChIKeyIMBJYJMWCZBUJA-UHFFFAOYSA-N
MW569.05 g/mol
LogP6.35
Rot. Bonds10

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

N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (PubChem CID 3197214) has the molecular formula C30H31ClF2N4O3 and a molecular weight of 569.05 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
PubChem CID3197214
Molecular FormulaC30H31ClF2N4O3
Molecular Weight569.05 g/mol
Exact Mass568.21
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1ccc(F)c(Cl)c1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C30H31ClF2N4O3/c31-24-19-23(16-17-25(24)33)37(28(39)11-6-10-27(38)36-26-9-4-5-18-34-26)29(20-12-14-21(32)15-13-20)30(40)35-22-7-2-1-3-8-22/h4-5,9,12-19,22,29H,1-3,6-8,10-11H2,(H,35,40)(H,34,36,38)
InChIKeyIMBJYJMWCZBUJA-UHFFFAOYSA-N
XLogP6.35
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 98102004
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102149
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-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197434
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
CID 98101924
N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197371
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'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
CID 98101867

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (CID 3197214) is N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is O=C(CCCC(=O)N(c1ccc(F)c(Cl)c1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The InChIKey is IMBJYJMWCZBUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N4O3/c31-24-19-23(16-17-25(24)33)37(28(39)11-6-10-27(38)36-26-9-4-5-18-34-26)29(20-12-14-21(32)15-13-20)30(40)35-22-7-2-1-3-8-22/h4-5,9,12-19,22,29H,1-3,6-8,10-11H2,(H,35,40)(H,34,36,38).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide has a molecular weight of 569.05 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 3197214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).