(1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

C26H31F3N4 — CID 70317554

About (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 70317554) has the molecular formula C26H31F3N4 and a molecular weight of 456.56 g/mol. Its IUPAC name is (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 70317554
• Molecular Formula: C26H31F3N4
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.25
• IUPAC Name: (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• SMILES: Cn1c(CCCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1C1C=CC=CC1
• InChI: InChI=1S/C26H31F3N4/c1-32-23(30-31-24(32)19-8-4-2-5-9-19)10-6-3-7-15-33-17-22-16-25(22,18-33)20-11-13-21(14-12-20)26(27,28)29/h2,4-5,8,11-14,19,22H,3,6-7,9-10,15-18H2,1H3/t19?,22-,25+/m0/s1
• InChIKey: DSCNLHKLRCYHSL-UCJRCBRZSA-N
• XLogP: 5.42
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

The IUPAC name of (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 70317554) is (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is Cn1c(CCCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1C1C=CC=CC1.

What is the InChIKey of (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

The InChIKey is DSCNLHKLRCYHSL-UCJRCBRZSA-N. The full InChI is InChI=1S/C26H31F3N4/c1-32-23(30-31-24(32)19-8-4-2-5-9-19)10-6-3-7-15-33-17-22-16-25(22,18-33)20-11-13-21(14-12-20)26(27,28)29/h2,4-5,8,11-14,19,22H,3,6-7,9-10,15-18H2,1H3/t19?,22-,25+/m0/s1.

What are the key properties of (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

(1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 456.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70317554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).