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

C32H39F3N4O4S — CID 5189567

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-pyrrolidin-1-ylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 5189567) has the molecular formula C32H39F3N4O4S and a molecular weight of 632.75 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-pyrrolidin-1-ylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-pyrrolidin-1-ylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• PubChem CID: 5189567
• Molecular Formula: C32H39F3N4O4S
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.26
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-pyrrolidin-1-ylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• SMILES: COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CCN2CCCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
• InChI: InChI=1S/C32H39F3N4O4S/c1-23-13-19-44-29(23)21-38(16-12-24-6-11-27(42-2)28(20-24)43-3)30(40)22-39(18-17-37-14-4-5-15-37)31(41)36-26-9-7-25(8-10-26)32(33,34)35/h6-11,13,19-20H,4-5,12,14-18,21-22H2,1-3H3,(H,36,41)
• InChIKey: AOZVGCUNWDTTAA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-pyrrolidin-1-ylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 5189567) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-pyrrolidin-1-ylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-pyrrolidin-1-ylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is COc1ccc(CCN(Cc2sccc2C)C(=O)CN(CCN2CCCC2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC.

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

The InChIKey is AOZVGCUNWDTTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O4S/c1-23-13-19-44-29(23)21-38(16-12-24-6-11-27(42-2)28(20-24)43-3)30(40)22-39(18-17-37-14-4-5-15-37)31(41)36-26-9-7-25(8-10-26)32(33,34)35/h6-11,13,19-20H,4-5,12,14-18,21-22H2,1-3H3,(H,36,41).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-pyrrolidin-1-ylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 632.75 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-pyrrolidin-1-ylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 5189567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).