5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

C22H22ClFN2O — CID 7307029

IUPAC5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC(C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN2O/c1-14(2)13-25-22(27)20-12-21(16-4-6-17(23)7-5-16)26(15(20)3)19-10-8-18(24)9-11-19/h4-12,14H,13H2,1-3H3,(H,25,27)
InChIKeyKCQWRFYPKNWYBT-UHFFFAOYSA-N
MW384.88 g/mol
LogP5.63
Rot. Bonds5

About 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide

5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide (PubChem CID 7307029) has the molecular formula C22H22ClFN2O and a molecular weight of 384.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
PubChem CID7307029
Molecular FormulaC22H22ClFN2O
Molecular Weight384.88 g/mol
Exact Mass384.14
IUPAC Name5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC(C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN2O/c1-14(2)13-25-22(27)20-12-21(16-4-6-17(23)7-5-16)26(15(20)3)19-10-8-18(24)9-11-19/h4-12,14H,13H2,1-3H3,(H,25,27)
InChIKeyKCQWRFYPKNWYBT-UHFFFAOYSA-N
XLogP5.63
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 42785571
N-benzyl-5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 7307072
2-[[5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carbonyl]amino]ethyl-dimethylazanium
CID 7306703
5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
CID 42785570
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 42785293
1-(4-chlorophenyl)-2,5-dimethyl-N-[2-(methylamino)propyl]pyrrole-3-carboxamide
CID 120826815
5-(4-chlorophenyl)-2-methyl-1-phenyl-N-propan-2-ylpyrrole-3-carboxamide
CID 7213689
5-(4-chlorophenyl)-2-methyl-1-phenyl-N-propylpyrrole-3-carboxamide
CID 7307046
1-(4-fluorophenyl)-2-methyl-5-phenyl-N-propylpyrrole-3-carboxamide
CID 7212800
5-(4-chlorophenyl)-N-ethoxy-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7212618
5-(4-chlorophenyl)-1-(3-fluorophenyl)-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 7218711
N-[(2R)-2,3-dihydroxypropyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97003403

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide (CID 7307029) is 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCC(C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
The InChIKey is KCQWRFYPKNWYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O/c1-14(2)13-25-22(27)20-12-21(16-4-6-17(23)7-5-16)26(15(20)3)19-10-8-18(24)9-11-19/h4-12,14H,13H2,1-3H3,(H,25,27).
What are the key properties of 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide?
5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide has a molecular weight of 384.88 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide is sourced from PubChem (CID 7307029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).