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

C30H32ClFN4O3 — CID 98102149

IUPACN'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1
InChIInChI=1S/C30H32ClFN4O3/c31-22-17-15-21(16-18-22)29(30(39)34-24-9-2-1-3-10-24)36(25-11-6-8-23(32)20-25)28(38)14-7-13-27(37)35-26-12-4-5-19-33-26/h4-6,8,11-12,15-20,24,29H,1-3,7,9-10,13-14H2,(H,34,39)(H,33,35,37)/t29-/m1/s1
InChIKeyRNYADFXAHPHTSV-GDLZYMKVSA-N
MW551.06 g/mol
LogP6.21
Rot. Bonds10

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

N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide (PubChem CID 98102149) has the molecular formula C30H32ClFN4O3 and a molecular weight of 551.06 g/mol. Its IUPAC name is N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
PubChem CID98102149
Molecular FormulaC30H32ClFN4O3
Molecular Weight551.06 g/mol
Exact Mass550.21
IUPAC NameN'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1
InChIInChI=1S/C30H32ClFN4O3/c31-22-17-15-21(16-18-22)29(30(39)34-24-9-2-1-3-10-24)36(25-11-6-8-23(32)20-25)28(38)14-7-13-27(37)35-26-12-4-5-19-33-26/h4-6,8,11-12,15-20,24,29H,1-3,7,9-10,13-14H2,(H,34,39)(H,33,35,37)/t29-/m1/s1
InChIKeyRNYADFXAHPHTSV-GDLZYMKVSA-N
XLogP6.21
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197214
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
N'-(3-chloro-4-fluorophenyl)-N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 98102004
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'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
CID 98101924
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(2-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197375
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197347

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide (CID 98102149) is N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide is O=C(CCCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)Nc1ccccn1.
What is the InChIKey of N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The InChIKey is RNYADFXAHPHTSV-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32ClFN4O3/c31-22-17-15-21(16-18-22)29(30(39)34-24-9-2-1-3-10-24)36(25-11-6-8-23(32)20-25)28(38)14-7-13-27(37)35-26-12-4-5-19-33-26/h4-6,8,11-12,15-20,24,29H,1-3,7,9-10,13-14H2,(H,34,39)(H,33,35,37)/t29-/m1/s1.
What are the key properties of N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide?
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide has a molecular weight of 551.06 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 98102149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).