N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H22F4N2O2S — CID 3389989

About N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 3389989) has the molecular formula C25H22F4N2O2S and a molecular weight of 490.52 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 3389989
• Molecular Formula: C25H22F4N2O2S
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.13
• IUPAC Name: N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CN(C(=O)c1cccc(C(F)(F)F)c1)C1CC1)N(Cc1ccc(F)cc1)Cc1cccs1
• InChI: InChI=1S/C25H22F4N2O2S/c26-20-8-6-17(7-9-20)14-30(15-22-5-2-12-34-22)23(32)16-31(21-10-11-21)24(33)18-3-1-4-19(13-18)25(27,28)29/h1-9,12-13,21H,10-11,14-16H2
• InChIKey: DVTOTIDEIYPKIZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 3389989) is N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CN(C(=O)c1cccc(C(F)(F)F)c1)C1CC1)N(Cc1ccc(F)cc1)Cc1cccs1.

What is the InChIKey of N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DVTOTIDEIYPKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O2S/c26-20-8-6-17(7-9-20)14-30(15-22-5-2-12-34-22)23(32)16-31(21-10-11-21)24(33)18-3-1-4-19(13-18)25(27,28)29/h1-9,12-13,21H,10-11,14-16H2.

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

N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 490.52 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3389989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).