N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol

C27H31N3O4 — CID 142337898

IUPACN-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol
SMILESCO.O=C(NC1CCCC1)c1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2CO)c1
InChIInChI=1S/C26H27N3O3.CH4O/c30-17-22-15-20(19-10-12-27-13-11-19)8-9-24(22)26(32)28-16-18-4-3-5-21(14-18)25(31)29-23-6-1-2-7-23;1-2/h3-5,8-15,23,30H,1-2,6-7,16-17H2,(H,28,32)(H,29,31);2H,1H3
InChIKeyPPVFHCHWVYQLCF-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.45
Rot. Bonds7

About N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol

N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol (PubChem CID 142337898) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol.

Molecular Properties

Compound NameN-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol
PubChem CID142337898
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol
SMILESCO.O=C(NC1CCCC1)c1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2CO)c1
InChIInChI=1S/C26H27N3O3.CH4O/c30-17-22-15-20(19-10-12-27-13-11-19)8-9-24(22)26(32)28-16-18-4-3-5-21(14-18)25(31)29-23-6-1-2-7-23;1-2/h3-5,8-15,23,30H,1-2,6-7,16-17H2,(H,28,32)(H,29,31);2H,1H3
InChIKeyPPVFHCHWVYQLCF-UHFFFAOYSA-N
XLogP3.45
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-3-(hydroxymethyl)benzamide
CID 91471935
3-N-cyclohexyl-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052147
N-benzyl-3-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 117087146
4-N-cycloheptyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046875
N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 142337904
3-(cyanomethyl)-N-cyclopentylbenzamide
CID 82178994
ethyl 3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzoate;methanol
CID 142337828
N-[(4-methoxyphenyl)methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 170951274
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
2-N-cyclopropyl-4-N-(pyridin-4-ylmethyl)pyridine-2,4-dicarboxamide
CID 109078635
N-cyclopentyl-3-[2-(methylamino)-4-pyridinyl]benzamide
CID 123855665

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol?
The IUPAC name of N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol (CID 142337898) is N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol.
What is the SMILES notation for N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol?
The canonical SMILES for N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol is CO.O=C(NC1CCCC1)c1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2CO)c1.
What is the InChIKey of N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol?
The InChIKey is PPVFHCHWVYQLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.CH4O/c30-17-22-15-20(19-10-12-27-13-11-19)8-9-24(22)26(32)28-16-18-4-3-5-21(14-18)25(31)29-23-6-1-2-7-23;1-2/h3-5,8-15,23,30H,1-2,6-7,16-17H2,(H,28,32)(H,29,31);2H,1H3.
What are the key properties of N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol?
N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol has a molecular weight of 461.56 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopentylcarbamoyl)phenyl]methyl]-2-(hydroxymethyl)-4-pyridin-4-ylbenzamide;methanol is sourced from PubChem (CID 142337898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).