2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H29F4N3O2S — CID 4138663

About 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4138663) has the molecular formula C27H29F4N3O2S and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4138663
• Molecular Formula: C27H29F4N3O2S
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.19
• IUPAC Name: 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29F4N3O2S/c1-4-19(3)34(26(36)32-23-7-5-6-21(14-23)27(29,30)31)17-25(35)33(16-24-18(2)12-13-37-24)15-20-8-10-22(28)11-9-20/h5-14,19H,4,15-17H2,1-3H3,(H,32,36)
• InChIKey: IUIJPTFBRLYUCK-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4138663) is 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is IUIJPTFBRLYUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O2S/c1-4-19(3)34(26(36)32-23-7-5-6-21(14-23)27(29,30)31)17-25(35)33(16-24-18(2)12-13-37-24)15-20-8-10-22(28)11-9-20/h5-14,19H,4,15-17H2,1-3H3,(H,32,36).

What are the key properties of 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 535.61 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4138663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).