N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide

C23H31FN2O — CID 10022081

IUPACN-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(F)cc2)n(CC2CCCCC2)c1C
InChIInChI=1S/C23H31FN2O/c1-3-4-14-25-23(27)21-15-22(19-10-12-20(24)13-11-19)26(17(21)2)16-18-8-6-5-7-9-18/h10-13,15,18H,3-9,14,16H2,1-2H3,(H,25,27)
InChIKeyYEZRCIFRUAFVQO-UHFFFAOYSA-N
MW370.51 g/mol
LogP5.71
Rot. Bonds7

About N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide

N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide (PubChem CID 10022081) has the molecular formula C23H31FN2O and a molecular weight of 370.51 g/mol. Its IUPAC name is N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
PubChem CID10022081
Molecular FormulaC23H31FN2O
Molecular Weight370.51 g/mol
Exact Mass370.24
IUPAC NameN-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(F)cc2)n(CC2CCCCC2)c1C
InChIInChI=1S/C23H31FN2O/c1-3-4-14-25-23(27)21-15-22(19-10-12-20(24)13-11-19)26(17(21)2)16-18-8-6-5-7-9-18/h10-13,15,18H,3-9,14,16H2,1-2H3,(H,25,27)
InChIKeyYEZRCIFRUAFVQO-UHFFFAOYSA-N
XLogP5.71
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998936
N-butyl-1-(cyclohexylmethyl)-5-[4-(2,2-difluoroethoxy)phenyl]-2-methylpyrrole-3-carboxamide
CID 153011506
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068
N-butyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 90909354
1-(cyclohexylmethyl)-5-(2,5-difluorophenyl)-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-methylpyrrole-3-carboxamide
CID 58999025
1-(cyclohexylmethyl)-5-(2,5-difluorophenyl)-N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-2-methylpyrrole-3-carboxamide
CID 58999035
4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 71581686
N-cyclohexyl-1-(cyclohexylmethyl)-5-(5-fluoro-2-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 58999057
4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 146357562
5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998991
N-butyl-1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 7230351
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 118539245

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide (CID 10022081) is N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide is CCCCNC(=O)c1cc(-c2ccc(F)cc2)n(CC2CCCCC2)c1C.
What is the InChIKey of N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is YEZRCIFRUAFVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O/c1-3-4-14-25-23(27)21-15-22(19-10-12-20(24)13-11-19)26(17(21)2)16-18-8-6-5-7-9-18/h10-13,15,18H,3-9,14,16H2,1-2H3,(H,25,27).
What are the key properties of N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide?
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 370.51 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 10022081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).