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

C30H28FN3O3 — CID 24718505

IUPAC(4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C30H28FN3O3/c1-21-27(30(36)33-17-15-32(16-18-33)29(35)22-11-13-24(31)14-12-22)20-28(23-7-6-10-26(19-23)37-2)34(21)25-8-4-3-5-9-25/h3-14,19-20H,15-18H2,1-2H3
InChIKeyFPSYNMLPPMJGSF-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.20
Rot. Bonds5

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

(4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 24718505) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID24718505
Molecular FormulaC30H28FN3O3
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Name(4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C30H28FN3O3/c1-21-27(30(36)33-17-15-32(16-18-33)29(35)22-11-13-24(31)14-12-22)20-28(23-7-6-10-26(19-23)37-2)34(21)25-8-4-3-5-9-25/h3-14,19-20H,15-18H2,1-2H3
InChIKeyFPSYNMLPPMJGSF-UHFFFAOYSA-N
XLogP5.20
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone (CID 24718505) is (4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C)n2-c2ccccc2)c1.
What is the InChIKey of (4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is FPSYNMLPPMJGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-21-27(30(36)33-17-15-32(16-18-33)29(35)22-11-13-24(31)14-12-22)20-28(23-7-6-10-26(19-23)37-2)34(21)25-8-4-3-5-9-25/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of (4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 497.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24718505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).