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

C32H37FN4O4 — CID 98102163

IUPACN'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
SMILESCCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccccc2F)cc1
InChIInChI=1S/C32H37FN4O4/c1-2-41-25-20-18-23(19-21-25)31(32(40)35-24-11-4-3-5-12-24)37(27-14-7-6-13-26(27)33)30(39)17-10-16-29(38)36-28-15-8-9-22-34-28/h6-9,13-15,18-22,24,31H,2-5,10-12,16-17H2,1H3,(H,35,40)(H,34,36,38)/t31-/m1/s1
InChIKeyVBEQCDSSVUYRQB-WJOKGBTCSA-N
MW560.67 g/mol
LogP5.95
Rot. Bonds12

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

N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide (PubChem CID 98102163) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
PubChem CID98102163
Molecular FormulaC32H37FN4O4
Molecular Weight560.67 g/mol
Exact Mass560.28
IUPAC NameN'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
SMILESCCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccccc2F)cc1
InChIInChI=1S/C32H37FN4O4/c1-2-41-25-20-18-23(19-21-25)31(32(40)35-24-11-4-3-5-12-24)37(27-14-7-6-13-26(27)33)30(39)17-10-16-29(38)36-28-15-8-9-22-34-28/h6-9,13-15,18-22,24,31H,2-5,10-12,16-17H2,1H3,(H,35,40)(H,34,36,38)/t31-/m1/s1
InChIKeyVBEQCDSSVUYRQB-WJOKGBTCSA-N
XLogP5.95
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197442
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197347
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'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(2-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197375
N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197371
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197286
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102149
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'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide (CID 98102163) is N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide is CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccccc2F)cc1.
What is the InChIKey of N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The InChIKey is VBEQCDSSVUYRQB-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-2-41-25-20-18-23(19-21-25)31(32(40)35-24-11-4-3-5-12-24)37(27-14-7-6-13-26(27)33)30(39)17-10-16-29(38)36-28-15-8-9-22-34-28/h6-9,13-15,18-22,24,31H,2-5,10-12,16-17H2,1H3,(H,35,40)(H,34,36,38)/t31-/m1/s1.
What are the key properties of N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide?
N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide has a molecular weight of 560.67 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 98102163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).