(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide

C26H28FN3O2S — CID 1437713

About (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide (PubChem CID 1437713) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide
• PubChem CID: 1437713
• Molecular Formula: C26H28FN3O2S
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.19
• IUPAC Name: (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1
• InChI: InChI=1S/C26H28FN3O2S/c27-21-10-8-19(9-11-21)18-30(24(31)17-23-7-4-16-33-23)25(20-12-14-28-15-13-20)26(32)29-22-5-2-1-3-6-22/h4,7-16,22,25H,1-3,5-6,17-18H2,(H,29,32)/t25-/m0/s1
• InChIKey: JTOBFKKRBWHTPJ-VWLOTQADSA-N
• XLogP: 5.04
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide (CID 1437713) is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide is O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cc1cccs1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide?

The InChIKey is JTOBFKKRBWHTPJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c27-21-10-8-19(9-11-21)18-30(24(31)17-23-7-4-16-33-23)25(20-12-14-28-15-13-20)26(32)29-22-5-2-1-3-6-22/h4,7-16,22,25H,1-3,5-6,17-18H2,(H,29,32)/t25-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide?

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide has a molecular weight of 465.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 1437713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).