1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone

C26H27F3N4O2S — CID 69369456

About 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone

1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone (PubChem CID 69369456) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone
• PubChem CID: 69369456
• Molecular Formula: C26H27F3N4O2S
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.18
• IUPAC Name: 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone
• SMILES: CC(=O)c1cc([C@]23C[C@@H]2CN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)C3)ccc1O
• InChI: InChI=1S/C26H27F3N4O2S/c1-16(34)21-12-19(8-9-22(21)35)25-13-20(25)14-33(15-25)10-3-11-36-24-31-30-23(32(24)2)17-4-6-18(7-5-17)26(27,28)29/h4-9,12,20,35H,3,10-11,13-15H2,1-2H3/t20-,25-/m1/s1
• InChIKey: KHWKHOXPNILXFK-CJFMBICVSA-N
• XLogP: 5.16
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

The IUPAC name of 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone (CID 69369456) is 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone is CC(=O)c1cc([C@]23C[C@@H]2CN(CCCSc2nnc(-c4ccc(C(F)(F)F)cc4)n2C)C3)ccc1O.

What is the InChIKey of 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

The InChIKey is KHWKHOXPNILXFK-CJFMBICVSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-16(34)21-12-19(8-9-22(21)35)25-13-20(25)14-33(15-25)10-3-11-36-24-31-30-23(32(24)2)17-4-6-18(7-5-17)26(27,28)29/h4-9,12,20,35H,3,10-11,13-15H2,1-2H3/t20-,25-/m1/s1.

What are the key properties of 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone?

1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone has a molecular weight of 516.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone is sourced from PubChem (CID 69369456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).