[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C30H27ClF3N3O2 — CID 91569601

About [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 91569601) has the molecular formula C30H27ClF3N3O2 and a molecular weight of 554.01 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 91569601
• Molecular Formula: C30H27ClF3N3O2
• Molecular Weight: 554.01 g/mol
• Exact Mass: 553.17
• IUPAC Name: [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(C)n2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C30H27ClF3N3O2/c1-20-25(29(38)36-17-15-35(16-18-36)23-11-9-22(10-12-23)30(32,33)34)19-28(21-7-13-24(39-2)14-8-21)37(20)27-6-4-3-5-26(27)31/h3-14,19H,15-18H2,1-2H3
• InChIKey: FFVRYJAXJISKLF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 37.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.01
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 91569601) is [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(C)n2-c2ccccc2Cl)cc1.

What is the InChIKey of [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is FFVRYJAXJISKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O2/c1-20-25(29(38)36-17-15-35(16-18-36)23-11-9-22(10-12-23)30(32,33)34)19-28(21-7-13-24(39-2)14-8-21)37(20)27-6-4-3-5-26(27)31/h3-14,19H,15-18H2,1-2H3.

What are the key properties of [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 554.01 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 91569601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).