N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide

C20H22F3N3O2S — CID 1458307

About N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1458307) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 1458307
• Molecular Formula: C20H22F3N3O2S
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.14
• IUPAC Name: N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2S/c21-20(22,23)19(28)26(13-16-7-4-12-29-16)17(14-8-10-24-11-9-14)18(27)25-15-5-2-1-3-6-15/h4,7-12,15,17H,1-3,5-6,13H2,(H,25,27)/t17-/m0/s1
• InChIKey: VBXVSHULRPBQPT-KRWDZBQOSA-N
• XLogP: 4.22
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide (CID 1458307) is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide is O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)C(F)(F)F.

What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is VBXVSHULRPBQPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c21-20(22,23)19(28)26(13-16-7-4-12-29-16)17(14-8-10-24-11-9-14)18(27)25-15-5-2-1-3-6-15/h4,7-12,15,17H,1-3,5-6,13H2,(H,25,27)/t17-/m0/s1.

What are the key properties of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide?

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 425.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1458307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).