1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone

C30H27ClFN3O2 — CID 4691657

IUPAC1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
SMILESCc1c(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C30H27ClFN3O2/c1-21-27(30(37)34-16-14-33(15-17-34)29(36)18-22-6-3-2-4-7-22)20-28(23-10-12-24(31)13-11-23)35(21)26-9-5-8-25(32)19-26/h2-13,19-20H,14-18H2,1H3
InChIKeyRHWIEOVWUBWMPV-UHFFFAOYSA-N
MW516.02 g/mol
LogP5.77
Rot. Bonds5

About 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone

1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 4691657) has the molecular formula C30H27ClFN3O2 and a molecular weight of 516.02 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
PubChem CID4691657
Molecular FormulaC30H27ClFN3O2
Molecular Weight516.02 g/mol
Exact Mass515.18
IUPAC Name1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
SMILESCc1c(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C30H27ClFN3O2/c1-21-27(30(37)34-16-14-33(15-17-34)29(36)18-22-6-3-2-4-7-22)20-28(23-10-12-24(31)13-11-23)35(21)26-9-5-8-25(32)19-26/h2-13,19-20H,14-18H2,1H3
InChIKeyRHWIEOVWUBWMPV-UHFFFAOYSA-N
XLogP5.77
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 3993766
2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 4620719
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 3638952
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3873522
[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 3899954
[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42785681
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42665880
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
CID 46126567
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 4570149
[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42788981

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone (CID 4691657) is 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone is Cc1c(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1.
What is the InChIKey of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is RHWIEOVWUBWMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O2/c1-21-27(30(37)34-16-14-33(15-17-34)29(36)18-22-6-3-2-4-7-22)20-28(23-10-12-24(31)13-11-23)35(21)26-9-5-8-25(32)19-26/h2-13,19-20H,14-18H2,1H3.
What are the key properties of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone?
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 516.02 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 4691657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).