N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide

C26H23F4N5O2S — CID 165413269

About N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide

N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 165413269) has the molecular formula C26H23F4N5O2S and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 165413269
• Molecular Formula: C26H23F4N5O2S
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.15
• IUPAC Name: N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(CO)nc1
• InChI: InChI=1S/C26H23F4N5O2S/c1-16(32-24(37)21-4-2-3-5-22(21)26(28,29)30)23-33-34-25(38-15-17-6-9-19(27)10-7-17)35(23)13-18-8-11-20(14-36)31-12-18/h2-12,16,36H,13-15H2,1H3,(H,32,37)/t16-/m0/s1
• InChIKey: ORYACRLGMFRIRL-INIZCTEOSA-N
• XLogP: 5.15
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide (CID 165413269) is N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(CO)nc1.

What is the InChIKey of N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is ORYACRLGMFRIRL-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23F4N5O2S/c1-16(32-24(37)21-4-2-3-5-22(21)26(28,29)30)23-33-34-25(38-15-17-6-9-19(27)10-7-17)35(23)13-18-8-11-20(14-36)31-12-18/h2-12,16,36H,13-15H2,1H3,(H,32,37)/t16-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?

N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 545.56 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-[[6-(hydroxymethyl)-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 165413269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).