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

C24H22Cl2FN3O2 — CID 4620719

IUPAC2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCc1c(C(=O)N2CCN(C(=O)CCl)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C24H22Cl2FN3O2/c1-16-21(24(32)29-11-9-28(10-12-29)23(31)15-25)14-22(17-5-7-18(26)8-6-17)30(16)20-4-2-3-19(27)13-20/h2-8,13-14H,9-12,15H2,1H3
InChIKeyRHTOZRLNJZIXPT-UHFFFAOYSA-N
MW474.36 g/mol
LogP4.77
Rot. Bonds4

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

2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 4620719) has the molecular formula C24H22Cl2FN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID4620719
Molecular FormulaC24H22Cl2FN3O2
Molecular Weight474.36 g/mol
Exact Mass473.11
IUPAC Name2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCc1c(C(=O)N2CCN(C(=O)CCl)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C24H22Cl2FN3O2/c1-16-21(24(32)29-11-9-28(10-12-29)23(31)15-25)14-22(17-5-7-18(26)8-6-17)30(16)20-4-2-3-19(27)13-20/h2-8,13-14H,9-12,15H2,1H3
InChIKeyRHTOZRLNJZIXPT-UHFFFAOYSA-N
XLogP4.77
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4691657
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 3993766
[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
[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42785681
[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 3899954
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
5-(4-chlorophenyl)-1-(3-fluorophenyl)-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 7218711
[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42665880
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 3486624
2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 43822500
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
CID 46126567

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone (CID 4620719) is 2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone is Cc1c(C(=O)N2CCN(C(=O)CCl)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1.
What is the InChIKey of 2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is RHTOZRLNJZIXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O2/c1-16-21(24(32)29-11-9-28(10-12-29)23(31)15-25)14-22(17-5-7-18(26)8-6-17)30(16)20-4-2-3-19(27)13-20/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 474.36 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4620719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).