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

C32H31F3N2O7 — CID 98323724

IUPACN-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(CCN2C(=O)[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1
InChIInChI=1S/C32H31F3N2O7/c1-19-26(27(38)21-9-7-6-8-10-21)31(32(33,34)35,30(40)37(19)16-15-20-11-13-23(41-2)14-12-20)36-29(39)22-17-24(42-3)28(44-5)25(18-22)43-4/h6-14,17-18H,15-16H2,1-5H3,(H,36,39)/t31-/m0/s1
InChIKeyHSEIMWYKQVKJSJ-HKBQPEDESA-N
MW612.60 g/mol
LogP4.99
Rot. Bonds11

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

N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide (PubChem CID 98323724) has the molecular formula C32H31F3N2O7 and a molecular weight of 612.60 g/mol. Its IUPAC name is N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
PubChem CID98323724
Molecular FormulaC32H31F3N2O7
Molecular Weight612.60 g/mol
Exact Mass612.21
IUPAC NameN-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(CCN2C(=O)[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1
InChIInChI=1S/C32H31F3N2O7/c1-19-26(27(38)21-9-7-6-8-10-21)31(32(33,34)35,30(40)37(19)16-15-20-11-13-23(41-2)14-12-20)36-29(39)22-17-24(42-3)28(44-5)25(18-22)43-4/h6-14,17-18H,15-16H2,1-5H3,(H,36,39)/t31-/m0/s1
InChIKeyHSEIMWYKQVKJSJ-HKBQPEDESA-N
XLogP4.99
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-benzoyl-1-[(4-methoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide
CID 4276552
N-[4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
CID 4016072
N-[4-benzoyl-5-methyl-2-oxo-1-(2-phenylethyl)-3-(trifluoromethyl)pyrrol-3-yl]-4-fluorobenzamide
CID 4059007
N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4-dimethoxybenzamide
CID 4983465
N-[4-benzoyl-1-[(2,3-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-(trifluoromethyl)benzamide
CID 3956045
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
CID 92651857
methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 4915972
3,4,5-trimethoxy-N-[1-[(4-methoxyphenyl)methyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]benzamide
CID 17344473
N-[1-[2-(4-methoxyphenyl)ethyl]-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3-(trifluoromethyl)benzamide
CID 4978721
3,4-dimethoxy-N-[(4S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2065636
N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3,4,5-trimethoxybenzamide
CID 2216992
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
CID 2242406

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide (CID 98323724) is N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide is COc1ccc(CCN2C(=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-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is HSEIMWYKQVKJSJ-HKBQPEDESA-N. The full InChI is InChI=1S/C32H31F3N2O7/c1-19-26(27(38)21-9-7-6-8-10-21)31(32(33,34)35,30(40)37(19)16-15-20-11-13-23(41-2)14-12-20)36-29(39)22-17-24(42-3)28(44-5)25(18-22)43-4/h6-14,17-18H,15-16H2,1-5H3,(H,36,39)/t31-/m0/s1.
What are the key properties of N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide?
N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 612.60 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-benzoyl-1-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 98323724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).