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

C31H29F3N2O7 — CID 4276552

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

N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide (PubChem CID 4276552) has the molecular formula C31H29F3N2O7 and a molecular weight of 598.57 g/mol. Its IUPAC name is N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
• PubChem CID: 4276552
• Molecular Formula: C31H29F3N2O7
• Molecular Weight: 598.57 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
• SMILES: COc1ccc(CN2C(=O)C(NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1
• InChI: InChI=1S/C31H29F3N2O7/c1-18-25(26(37)20-9-7-6-8-10-20)30(31(32,33)34,29(39)36(18)17-19-11-13-22(40-2)14-12-19)35-28(38)21-15-23(41-3)27(43-5)24(16-21)42-4/h6-16H,17H2,1-5H3,(H,35,38)
• InChIKey: IHJODUNHXCRVTN-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-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide (CID 4276552) is N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide.

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

The canonical SMILES for N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide is COc1ccc(CN2C(=O)C(NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1.

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

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

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

N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide 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-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4276552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).