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

C26H29F3N4 — CID 15602723

IUPAC(1S,5R)-3-[4-(5-benzyl-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)nnc1Cc1ccccc1
InChIInChI=1S/C26H29F3N4/c1-32-23(30-31-24(32)15-19-7-3-2-4-8-19)9-5-6-14-33-17-22-16-25(22,18-33)20-10-12-21(13-11-20)26(27,28)29/h2-4,7-8,10-13,22H,5-6,9,14-18H2,1H3/t22-,25+/m0/s1
InChIKeyFKYSBHRTTZQWDZ-WIOPSUGQSA-N
MW454.54 g/mol
LogP5.02
Rot. Bonds8

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

(1S,5R)-3-[4-(5-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 15602723) has the molecular formula C26H29F3N4 and a molecular weight of 454.54 g/mol. Its IUPAC name is (1S,5R)-3-[4-(5-benzyl-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-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
PubChem CID15602723
Molecular FormulaC26H29F3N4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name(1S,5R)-3-[4-(5-benzyl-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)nnc1Cc1ccccc1
InChIInChI=1S/C26H29F3N4/c1-32-23(30-31-24(32)15-19-7-3-2-4-8-19)9-5-6-14-33-17-22-16-25(22,18-33)20-10-12-21(13-11-20)26(27,28)29/h2-4,7-8,10-13,22H,5-6,9,14-18H2,1H3/t22-,25+/m0/s1
InChIKeyFKYSBHRTTZQWDZ-WIOPSUGQSA-N
XLogP5.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-Methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10446475
CID 121304437
CID 121304437
(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 44626744
3-[1-[4-(Trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 9975108
3-[1-(4-Methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10357992
3-[1-(4-Methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10381554
3-[1-(4-Fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 20724870
1-Methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
CID 150285231
US10239870, Example 93
CID 121304543
US10239870, Example 92
CID 121304743
US10239870, Example 89
CID 132153505
US10239870, Example 295
CID 121304410

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-(5-benzyl-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-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 15602723) is (1S,5R)-3-[4-(5-benzyl-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-benzyl-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-benzyl-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)nnc1Cc1ccccc1.
What is the InChIKey of (1S,5R)-3-[4-(5-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is FKYSBHRTTZQWDZ-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H29F3N4/c1-32-23(30-31-24(32)15-19-7-3-2-4-8-19)9-5-6-14-33-17-22-16-25(22,18-33)20-10-12-21(13-11-20)26(27,28)29/h2-4,7-8,10-13,22H,5-6,9,14-18H2,1H3/t22-,25+/m0/s1.
What are the key properties of (1S,5R)-3-[4-(5-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-[4-(5-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 454.54 g/mol, XLogP of 5.02, 8 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-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 15602723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).