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

C31H29ClFN3O2 — CID 3993766

IUPAC1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1c(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C31H29ClFN3O2/c1-22-28(21-29(24-11-13-25(32)14-12-24)36(22)27-9-5-8-26(33)20-27)31(38)35-18-16-34(17-19-35)30(37)15-10-23-6-3-2-4-7-23/h2-9,11-14,20-21H,10,15-19H2,1H3
InChIKeyOPMAEMQORYHZEN-UHFFFAOYSA-N
MW530.04 g/mol
LogP6.16
Rot. Bonds6

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

1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 3993766) has the molecular formula C31H29ClFN3O2 and a molecular weight of 530.04 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID3993766
Molecular FormulaC31H29ClFN3O2
Molecular Weight530.04 g/mol
Exact Mass529.19
IUPAC Name1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1c(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C31H29ClFN3O2/c1-22-28(21-29(24-11-13-25(32)14-12-24)36(22)27-9-5-8-26(33)20-27)31(38)35-18-16-34(17-19-35)30(37)15-10-23-6-3-2-4-7-23/h2-9,11-14,20-21H,10,15-19H2,1H3
InChIKeyOPMAEMQORYHZEN-UHFFFAOYSA-N
XLogP6.16
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 56.16
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-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4691657
2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 4620719
[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 3638952
1-[4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 42666460
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
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42785681
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866857
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
3-phenyl-1-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110802744

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 3993766) is 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is Cc1c(C(=O)N2CCN(C(=O)CCc3ccccc3)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]-3-phenylpropan-1-one?
The InChIKey is OPMAEMQORYHZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O2/c1-22-28(21-29(24-11-13-25(32)14-12-24)36(22)27-9-5-8-26(33)20-27)31(38)35-18-16-34(17-19-35)30(37)15-10-23-6-3-2-4-7-23/h2-9,11-14,20-21H,10,15-19H2,1H3.
What are the key properties of 1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 530.04 g/mol, XLogP of 6.16, 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-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 3993766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).