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

C25H30F3N3O2 — CID 1458400

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

N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide (PubChem CID 1458400) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 1458400
• Molecular Formula: C25H30F3N3O2
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.23
• IUPAC Name: N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide
• SMILES: CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1
• InChI: InChI=1S/C25H30F3N3O2/c1-3-17(2)18-9-11-21(12-10-18)31(24(33)25(26,27)28)22(19-13-15-29-16-14-19)23(32)30-20-7-5-4-6-8-20/h9-17,20,22H,3-8H2,1-2H3,(H,30,32)/t17-,22+/m0/s1
• InChIKey: DTMUJBKXSZEIGA-HTAPYJJXSA-N
• XLogP: 5.68
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	5.68
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-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide (CID 1458400) is N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide is CC[C@H](C)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1.

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

The InChIKey is DTMUJBKXSZEIGA-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-3-17(2)18-9-11-21(12-10-18)31(24(33)25(26,27)28)22(19-13-15-29-16-14-19)23(32)30-20-7-5-4-6-8-20/h9-17,20,22H,3-8H2,1-2H3,(H,30,32)/t17-,22+/m0/s1.

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

N-[4-[(2S)-butan-2-yl]phenyl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 461.53 g/mol, XLogP of 5.68, 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-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 1458400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).