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

C23H31F3N4 — CID 15602725

IUPAC(1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1C(C)(C)C
InChIInChI=1S/C23H31F3N4/c1-21(2,3)20-28-27-19(29(20)4)7-5-6-12-30-14-18-13-22(18,15-30)16-8-10-17(11-9-16)23(24,25)26/h8-11,18H,5-7,12-15H2,1-4H3/t18-,22+/m0/s1
InChIKeyZBCYESWVOMJSMP-PGRDOPGGSA-N
MW420.52 g/mol
LogP4.73
Rot. Bonds6

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

(1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 15602725) has the molecular formula C23H31F3N4 and a molecular weight of 420.52 g/mol. Its IUPAC name is (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
PubChem CID15602725
Molecular FormulaC23H31F3N4
Molecular Weight420.52 g/mol
Exact Mass420.25
IUPAC Name(1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1C(C)(C)C
InChIInChI=1S/C23H31F3N4/c1-21(2,3)20-28-27-19(29(20)4)7-5-6-12-30-14-18-13-22(18,15-30)16-8-10-17(11-9-16)23(24,25)26/h8-11,18H,5-7,12-15H2,1-4H3/t18-,22+/m0/s1
InChIKeyZBCYESWVOMJSMP-PGRDOPGGSA-N
XLogP4.73
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 15602725) is (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is Cn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1C(C)(C)C.
What is the InChIKey of (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is ZBCYESWVOMJSMP-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H31F3N4/c1-21(2,3)20-28-27-19(29(20)4)7-5-6-12-30-14-18-13-22(18,15-30)16-8-10-17(11-9-16)23(24,25)26/h8-11,18H,5-7,12-15H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 420.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 15602725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).