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

C29H25ClFN3O2 — CID 42788981

IUPAC[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1c(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc(-c2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C29H25ClFN3O2/c1-20-24(19-27(21-8-3-2-4-9-21)34(20)26-13-6-5-12-25(26)30)29(36)33-16-14-32(15-17-33)28(35)22-10-7-11-23(31)18-22/h2-13,18-19H,14-17H2,1H3
InChIKeyLRLLUDCABVQAHM-UHFFFAOYSA-N
MW501.99 g/mol
LogP5.84
Rot. Bonds4

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

[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 42788981) has the molecular formula C29H25ClFN3O2 and a molecular weight of 501.99 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID42788981
Molecular FormulaC29H25ClFN3O2
Molecular Weight501.99 g/mol
Exact Mass501.16
IUPAC Name[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1c(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc(-c2ccccc2)n1-c1ccccc1Cl
InChIInChI=1S/C29H25ClFN3O2/c1-20-24(19-27(21-8-3-2-4-9-21)34(20)26-13-6-5-12-25(26)30)29(36)33-16-14-32(15-17-33)28(35)22-10-7-11-23(31)18-22/h2-13,18-19H,14-17H2,1H3
InChIKeyLRLLUDCABVQAHM-UHFFFAOYSA-N
XLogP5.84
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone 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

(3-chlorophenyl)-[4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666443
(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666307
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 7231060
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083234
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665937
4-[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3891459
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
CID 46126567
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
[4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42789043
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 42788981) is [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone is Cc1c(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc(-c2ccccc2)n1-c1ccccc1Cl.
What is the InChIKey of [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is LRLLUDCABVQAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O2/c1-20-24(19-27(21-8-3-2-4-9-21)34(20)26-13-6-5-12-25(26)30)29(36)33-16-14-32(15-17-33)28(35)22-10-7-11-23(31)18-22/h2-13,18-19H,14-17H2,1H3.
What are the key properties of [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 501.99 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 42788981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).