2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide

C29H34F3N3O5 — CID 3452751

About 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide

2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3452751) has the molecular formula C29H34F3N3O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 3452751
• Molecular Formula: C29H34F3N3O5
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H34F3N3O5/c1-5-20(2)35(28(37)33-24-11-7-6-10-23(24)29(30,31)32)19-27(36)34(18-22-9-8-16-40-22)15-14-21-12-13-25(38-3)26(17-21)39-4/h6-13,16-17,20H,5,14-15,18-19H2,1-4H3,(H,33,37)
• InChIKey: ZXSYNSARXMJGJR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide (CID 3452751) is 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide is CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is ZXSYNSARXMJGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O5/c1-5-20(2)35(28(37)33-24-11-7-6-10-23(24)29(30,31)32)19-27(36)34(18-22-9-8-16-40-22)15-14-21-12-13-25(38-3)26(17-21)39-4/h6-13,16-17,20H,5,14-15,18-19H2,1-4H3,(H,33,37).

What are the key properties of 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide?

2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 561.60 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3452751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).