N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide

C32H38F3N3O4S — CID 3486437

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide (PubChem CID 3486437) has the molecular formula C32H38F3N3O4S and a molecular weight of 617.73 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 3486437
• Molecular Formula: C32H38F3N3O4S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.25
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide
• SMILES: COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CCN2CCCC2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OC
• InChI: InChI=1S/C32H38F3N3O4S/c1-23-13-19-43-29(23)21-37(16-12-24-6-11-27(41-2)28(20-24)42-3)30(39)22-38(18-17-36-14-4-5-15-36)31(40)25-7-9-26(10-8-25)32(33,34)35/h6-11,13,19-20H,4-5,12,14-18,21-22H2,1-3H3
• InChIKey: CBXMNSGKKOZXIG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide (CID 3486437) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide is COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CCN2CCCC2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide?

The InChIKey is CBXMNSGKKOZXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O4S/c1-23-13-19-43-29(23)21-37(16-12-24-6-11-27(41-2)28(20-24)42-3)30(39)22-38(18-17-36-14-4-5-15-36)31(40)25-7-9-26(10-8-25)32(33,34)35/h6-11,13,19-20H,4-5,12,14-18,21-22H2,1-3H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 617.73 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3486437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).