[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C28H23Cl2F2N3O — CID 42785681

IUPAC[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1F
InChIInChI=1S/C28H23Cl2F2N3O/c1-18-24(28(36)34-13-11-33(12-14-34)23-4-2-3-21(30)15-23)17-27(19-5-7-20(29)8-6-19)35(18)26-10-9-22(31)16-25(26)32/h2-10,15-17H,11-14H2,1H3
InChIKeyMWCLREXOHUFHIZ-UHFFFAOYSA-N
MW526.41 g/mol
LogP7.00
Rot. Bonds4

About [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 42785681) has the molecular formula C28H23Cl2F2N3O and a molecular weight of 526.41 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID42785681
Molecular FormulaC28H23Cl2F2N3O
Molecular Weight526.41 g/mol
Exact Mass525.12
IUPAC Name[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1F
InChIInChI=1S/C28H23Cl2F2N3O/c1-18-24(28(36)34-13-11-33(12-14-34)23-4-2-3-21(30)15-23)17-27(19-5-7-20(29)8-6-19)35(18)26-10-9-22(31)16-25(26)32/h2-10,15-17H,11-14H2,1H3
InChIKeyMWCLREXOHUFHIZ-UHFFFAOYSA-N
XLogP7.00
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 57.00
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

1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 4620719
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 42665729
[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 3638952
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
(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
(2-chloro-5-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 71822560
[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 42785550
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3873522
[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666461
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 3993766

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 42785681) is [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1F.
What is the InChIKey of [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is MWCLREXOHUFHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F2N3O/c1-18-24(28(36)34-13-11-33(12-14-34)23-4-2-3-21(30)15-23)17-27(19-5-7-20(29)8-6-19)35(18)26-10-9-22(31)16-25(26)32/h2-10,15-17H,11-14H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 526.41 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42785681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).