N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

C27H25F7N2O2S — CID 4550323

About N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 4550323) has the molecular formula C27H25F7N2O2S and a molecular weight of 574.56 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 4550323
• Molecular Formula: C27H25F7N2O2S
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.15
• IUPAC Name: N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H25F7N2O2S/c1-3-17(2)36(25(38)19-11-20(26(29,30)31)13-21(12-19)27(32,33)34)16-24(37)35(15-23-5-4-10-39-23)14-18-6-8-22(28)9-7-18/h4-13,17H,3,14-16H2,1-2H3
• InChIKey: USKYOVJDLLKTHI-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (CID 4550323) is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is USKYOVJDLLKTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F7N2O2S/c1-3-17(2)36(25(38)19-11-20(26(29,30)31)13-21(12-19)27(32,33)34)16-24(37)35(15-23-5-4-10-39-23)14-18-6-8-22(28)9-7-18/h4-13,17H,3,14-16H2,1-2H3.

What are the key properties of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 574.56 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 4550323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).