1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide

C29H29FN2O2 — CID 4031989

IUPAC1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NC(C)CCc3ccccc3)c(C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H29FN2O2/c1-20(12-13-22-8-5-4-6-9-22)31-29(33)27-19-28(23-10-7-11-26(18-23)34-3)32(21(27)2)25-16-14-24(30)15-17-25/h4-11,14-20H,12-13H2,1-3H3,(H,31,33)
InChIKeyHGKDNKIJNJPXSB-UHFFFAOYSA-N
MW456.56 g/mol
LogP6.35
Rot. Bonds8

About 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide

1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide (PubChem CID 4031989) has the molecular formula C29H29FN2O2 and a molecular weight of 456.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide
PubChem CID4031989
Molecular FormulaC29H29FN2O2
Molecular Weight456.56 g/mol
Exact Mass456.22
IUPAC Name1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NC(C)CCc3ccccc3)c(C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H29FN2O2/c1-20(12-13-22-8-5-4-6-9-22)31-29(33)27-19-28(23-10-7-11-26(18-23)34-3)32(21(27)2)25-16-14-24(30)15-17-25/h4-11,14-20H,12-13H2,1-3H3,(H,31,33)
InChIKeyHGKDNKIJNJPXSB-UHFFFAOYSA-N
XLogP6.35
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxyphenyl)-2-methyl-1-phenyl-N-(1-phenylethyl)pyrrole-3-carboxamide
CID 42665947
ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820286
methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
N-cyclohexyl-5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carboxamide
CID 7356100
N-benzyl-5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 7307072
1-(4-fluorophenyl)-2-methyl-5-phenyl-N-propylpyrrole-3-carboxamide
CID 7212800
1-(4-fluorophenyl)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 52777542
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665937
1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 58358774
5-(3-methoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 7347913
5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 92516432
N-benzyl-5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7307045

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide (CID 4031989) is 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide is COc1cccc(-c2cc(C(=O)NC(C)CCc3ccccc3)c(C)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide?
The InChIKey is HGKDNKIJNJPXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O2/c1-20(12-13-22-8-5-4-6-9-22)31-29(33)27-19-28(23-10-7-11-26(18-23)34-3)32(21(27)2)25-16-14-24(30)15-17-25/h4-11,14-20H,12-13H2,1-3H3,(H,31,33).
What are the key properties of 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide?
1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide has a molecular weight of 456.56 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methyl-N-(4-phenylbutan-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 4031989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).