N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide

C31H29F3N2O7 — CID 4983465

About N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide

N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide (PubChem CID 4983465) has the molecular formula C31H29F3N2O7 and a molecular weight of 598.57 g/mol. Its IUPAC name is N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide
• PubChem CID: 4983465
• Molecular Formula: C31H29F3N2O7
• Molecular Weight: 598.57 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C(C)=C2C(=O)c2ccccc2)cc1OC
• InChI: InChI=1S/C31H29F3N2O7/c1-18-25(26(37)19-10-7-6-8-11-19)30(31(32,33)34,35-28(38)20-14-15-22(40-2)24(16-20)42-4)29(39)36(18)17-21-12-9-13-23(41-3)27(21)43-5/h6-16H,17H2,1-5H3,(H,35,38)
• InChIKey: WOXVNPDWDVUSDL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide (CID 4983465) is N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC2(C(F)(F)F)C(=O)N(Cc3cccc(OC)c3OC)C(C)=C2C(=O)c2ccccc2)cc1OC.

What is the InChIKey of N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide?

The InChIKey is WOXVNPDWDVUSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O7/c1-18-25(26(37)19-10-7-6-8-11-19)30(31(32,33)34,35-28(38)20-14-15-22(40-2)24(16-20)42-4)29(39)36(18)17-21-12-9-13-23(41-3)27(21)43-5/h6-16H,17H2,1-5H3,(H,35,38).

What are the key properties of N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide?

N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 598.57 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4983465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).