N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide

C29H31FN4O4 — CID 3197434

IUPACN'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccc(O)cc1)Nc1ccccn1
InChIInChI=1S/C29H31FN4O4/c30-21-7-5-10-23(19-21)34(27(37)13-6-12-26(36)33-25-11-3-4-18-31-25)28(20-14-16-24(35)17-15-20)29(38)32-22-8-1-2-9-22/h3-5,7,10-11,14-19,22,28,35H,1-2,6,8-9,12-13H2,(H,32,38)(H,31,33,36)
InChIKeyWBBDKVLLLIFUNA-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.87
Rot. Bonds10

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

N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide (PubChem CID 3197434) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
PubChem CID3197434
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC NameN'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccc(O)cc1)Nc1ccccn1
InChIInChI=1S/C29H31FN4O4/c30-21-7-5-10-23(19-21)34(27(37)13-6-12-26(36)33-25-11-3-4-18-31-25)28(20-14-16-24(35)17-15-20)29(38)32-22-8-1-2-9-22/h3-5,7,10-11,14-19,22,28,35H,1-2,6,8-9,12-13H2,(H,32,38)(H,31,33,36)
InChIKeyWBBDKVLLLIFUNA-UHFFFAOYSA-N
XLogP4.87
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 98101835
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197214
N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197212
N'-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197373
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'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 98102004
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197347
N'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197371
N'-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98102042
N'-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
CID 3197274

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide (CID 3197434) is N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide is O=C(CCCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1ccc(O)cc1)Nc1ccccn1.
What is the InChIKey of N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide?
The InChIKey is WBBDKVLLLIFUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c30-21-7-5-10-23(19-21)34(27(37)13-6-12-26(36)33-25-11-3-4-18-31-25)28(20-14-16-24(35)17-15-20)29(38)32-22-8-1-2-9-22/h3-5,7,10-11,14-19,22,28,35H,1-2,6,8-9,12-13H2,(H,32,38)(H,31,33,36).
What are the key properties of N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide?
N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide has a molecular weight of 518.59 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 3197434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).