1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone

C36H32FN3O2 — CID 46127625

IUPAC1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone
SMILESCc1c(C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C36H32FN3O2/c1-26-32(25-33(27-17-19-30(37)20-18-27)40(26)31-15-9-4-10-16-31)35(41)38-21-23-39(24-22-38)36(42)34(28-11-5-2-6-12-28)29-13-7-3-8-14-29/h2-20,25,34H,21-24H2,1H3
InChIKeyXSMLCNGUXCDQAT-UHFFFAOYSA-N
MW557.67 g/mol
LogP6.71
Rot. Bonds6

About 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone

1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone (PubChem CID 46127625) has the molecular formula C36H32FN3O2 and a molecular weight of 557.67 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone
PubChem CID46127625
Molecular FormulaC36H32FN3O2
Molecular Weight557.67 g/mol
Exact Mass557.25
IUPAC Name1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone
SMILESCc1c(C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C36H32FN3O2/c1-26-32(25-33(27-17-19-30(37)20-18-27)40(26)31-15-9-4-10-16-31)35(41)38-21-23-39(24-22-38)36(42)34(28-11-5-2-6-12-28)29-13-7-3-8-14-29/h2-20,25,34H,21-24H2,1H3
InChIKeyXSMLCNGUXCDQAT-UHFFFAOYSA-N
XLogP6.71
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666417
4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 42791698
1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 58358774
N-(2-fluorophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791676
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4672434
(3,5-dimethoxyphenyl)-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 46127616
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
CID 46126567
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4691657
N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5027174
N-cyclohexyl-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42666402

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone (CID 46127625) is 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone is Cc1c(C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone?
The InChIKey is XSMLCNGUXCDQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN3O2/c1-26-32(25-33(27-17-19-30(37)20-18-27)40(26)31-15-9-4-10-16-31)35(41)38-21-23-39(24-22-38)36(42)34(28-11-5-2-6-12-28)29-13-7-3-8-14-29/h2-20,25,34H,21-24H2,1H3.
What are the key properties of 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone?
1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone has a molecular weight of 557.67 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-fluorophenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 46127625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).