N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

C29H34F3N3O4S — CID 3477894

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (PubChem CID 3477894) has the molecular formula C29H34F3N3O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• PubChem CID: 3477894
• Molecular Formula: C29H34F3N3O4S
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C)cc1OC
• InChI: InChI=1S/C29H34F3N3O4S/c1-19(2)35(28(37)33-23-8-6-7-22(16-23)29(30,31)32)18-27(36)34(17-24-11-9-20(3)40-24)14-13-21-10-12-25(38-4)26(15-21)39-5/h6-12,15-16,19H,13-14,17-18H2,1-5H3,(H,33,37)
• InChIKey: JGFQDRFOPNUAGW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide (CID 3477894) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

The InChIKey is JGFQDRFOPNUAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4S/c1-19(2)35(28(37)33-23-8-6-7-22(16-23)29(30,31)32)18-27(36)34(17-24-11-9-20(3)40-24)14-13-21-10-12-25(38-4)26(15-21)39-5/h6-12,15-16,19H,13-14,17-18H2,1-5H3,(H,33,37).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide has a molecular weight of 577.67 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide is sourced from PubChem (CID 3477894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).