(1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

C24H25ClF5N5 — CID 158330577

About (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

(1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 158330577) has the molecular formula C24H25ClF5N5 and a molecular weight of 513.94 g/mol. Its IUPAC name is (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

• Compound Name: (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• PubChem CID: 158330577
• Molecular Formula: C24H25ClF5N5
• Molecular Weight: 513.94 g/mol
• Exact Mass: 513.17
• IUPAC Name: (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
• SMILES: Cl.Cn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)nc3)C2)nnc1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C24H24F5N5.ClH/c1-33-21(31-32-22(33)15-5-7-18(25)19(26)10-15)4-2-3-9-34-13-17-11-23(17,14-34)16-6-8-20(30-12-16)24(27,28)29;/h5-8,10,12,17H,2-4,9,11,13-14H2,1H3;1H/t17-,23+;/m0./s1
• InChIKey: ZKSZTCVCQRPEKV-ZXPGKYBVSA-N
• XLogP: 5.19
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.94
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?

The IUPAC name of (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 158330577) is (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

What is the SMILES notation for (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?

The canonical SMILES for (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.Cn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)nc3)C2)nnc1-c1ccc(F)c(F)c1.

What is the InChIKey of (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?

The InChIKey is ZKSZTCVCQRPEKV-ZXPGKYBVSA-N. The full InChI is InChI=1S/C24H24F5N5.ClH/c1-33-21(31-32-22(33)15-5-7-18(25)19(26)10-15)4-2-3-9-34-13-17-11-23(17,14-34)16-6-8-20(30-12-16)24(27,28)29;/h5-8,10,12,17H,2-4,9,11,13-14H2,1H3;1H/t17-,23+;/m0./s1.

What are the key properties of (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?

(1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 513.94 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[4-[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 158330577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).