N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

C30H26F4N4O3 — CID 3303047

About N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 3303047) has the molecular formula C30H26F4N4O3 and a molecular weight of 566.56 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
• PubChem CID: 3303047
• Molecular Formula: C30H26F4N4O3
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.19
• IUPAC Name: N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)c(F)c4)CC3)c(C)n2-c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C30H26F4N4O3/c1-18-23(29(39)36-11-13-37(14-12-36)30(40)35-21-6-9-24(32)25(33)16-21)17-28(19-3-7-22(41-2)8-4-19)38(18)27-10-5-20(31)15-26(27)34/h3-10,15-17H,11-14H2,1-2H3,(H,35,40)
• InChIKey: HUXBXNKXQKBCTF-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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 N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (CID 3303047) is N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)c(F)c4)CC3)c(C)n2-c2ccc(F)cc2F)cc1.

What is the InChIKey of N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?

The InChIKey is HUXBXNKXQKBCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O3/c1-18-23(29(39)36-11-13-37(14-12-36)30(40)35-21-6-9-24(32)25(33)16-21)17-28(19-3-7-22(41-2)8-4-19)38(18)27-10-5-20(31)15-26(27)34/h3-10,15-17H,11-14H2,1-2H3,(H,35,40).

What are the key properties of N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?

N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 566.56 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-4-[1-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 3303047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).