N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide

C24H29F3N2O2S — CID 1083780

About N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide

N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide (PubChem CID 1083780) has the molecular formula C24H29F3N2O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 1083780
• Molecular Formula: C24H29F3N2O2S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.19
• IUPAC Name: N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide
• SMILES: CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1
• InChI: InChI=1S/C24H29F3N2O2S/c1-3-16(2)17-11-13-19(14-12-17)29(23(31)24(25,26)27)21(20-10-7-15-32-20)22(30)28-18-8-5-4-6-9-18/h7,10-16,18,21H,3-6,8-9H2,1-2H3,(H,28,30)/t16-,21+/m0/s1
• InChIKey: FCPCQIYONWWNFU-HRAATJIYSA-N
• XLogP: 6.35
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide (CID 1083780) is N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide is CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1.

What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide?

The InChIKey is FCPCQIYONWWNFU-HRAATJIYSA-N. The full InChI is InChI=1S/C24H29F3N2O2S/c1-3-16(2)17-11-13-19(14-12-17)29(23(31)24(25,26)27)21(20-10-7-15-32-20)22(30)28-18-8-5-4-6-9-18/h7,10-16,18,21H,3-6,8-9H2,1-2H3,(H,28,30)/t16-,21+/m0/s1.

What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide?

N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 466.57 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 1083780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).