N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide

C31H33FN4O5 — CID 3197212

IUPACN'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C31H33FN4O5/c32-22-14-12-21(13-15-22)30(31(39)34-23-7-2-1-3-8-23)36(24-16-17-25-26(19-24)41-20-40-25)29(38)11-6-10-28(37)35-27-9-4-5-18-33-27/h4-5,9,12-19,23,30H,1-3,6-8,10-11,20H2,(H,34,39)(H,33,35,37)
InChIKeyBNAKUALUCSNZFK-UHFFFAOYSA-N
MW560.63 g/mol
LogP5.28
Rot. Bonds10

About N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide

N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (PubChem CID 3197212) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
PubChem CID3197212
Molecular FormulaC31H33FN4O5
Molecular Weight560.63 g/mol
Exact Mass560.24
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C31H33FN4O5/c32-22-14-12-21(13-15-22)30(31(39)34-23-7-2-1-3-8-23)36(24-16-17-25-26(19-24)41-20-40-25)29(38)11-6-10-28(37)35-27-9-4-5-18-33-27/h4-5,9,12-19,23,30H,1-3,6-8,10-11,20H2,(H,34,39)(H,33,35,37)
InChIKeyBNAKUALUCSNZFK-UHFFFAOYSA-N
XLogP5.28
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
CID 3197274
N'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 98101835
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'-(4-ethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197349
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'-(4-butoxyphenyl)-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide
CID 3197371
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'-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]-N-pyridin-2-ylpentanediamide
CID 98101867
N'-[(1S)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-pyridin-2-yl-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 98101912
N'-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197288

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide (CID 3197212) is N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is O=C(CCCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
The InChIKey is BNAKUALUCSNZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5/c32-22-14-12-21(13-15-22)30(31(39)34-23-7-2-1-3-8-23)36(24-16-17-25-26(19-24)41-20-40-25)29(38)11-6-10-28(37)35-27-9-4-5-18-33-27/h4-5,9,12-19,23,30H,1-3,6-8,10-11,20H2,(H,34,39)(H,33,35,37).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide?
N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide has a molecular weight of 560.63 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 3197212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).