4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride

C21H25Cl2F3N6OS — CID 68562060

IUPAC4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)n3)C2)n1C.Cl.Cl
InChIInChI=1S/C21H23F3N6OS.2ClH/c1-13-17(31-12-25-13)18-27-28-19(29(18)2)32-8-4-7-30-10-14-9-20(14,11-30)15-5-3-6-16(26-15)21(22,23)24;;/h3,5-6,12,14H,4,7-11H2,1-2H3;2*1H/t14-,20-;;/m1../s1
InChIKeyYDKKAIADFBRXPG-FWERYTAHSA-N
MW537.44 g/mol
LogP4.79
Rot. Bonds7

About 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride

4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride (PubChem CID 68562060) has the molecular formula C21H25Cl2F3N6OS and a molecular weight of 537.44 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride
PubChem CID68562060
Molecular FormulaC21H25Cl2F3N6OS
Molecular Weight537.44 g/mol
Exact Mass536.11
IUPAC Name4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)n3)C2)n1C.Cl.Cl
InChIInChI=1S/C21H23F3N6OS.2ClH/c1-13-17(31-12-25-13)18-27-28-19(29(18)2)32-8-4-7-30-10-14-9-20(14,11-30)15-5-3-6-16(26-15)21(22,23)24;;/h3,5-6,12,14H,4,7-11H2,1-2H3;2*1H/t14-,20-;;/m1../s1
InChIKeyYDKKAIADFBRXPG-FWERYTAHSA-N
XLogP4.79
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride (CID 68562060) is 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride is Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cccc(C(F)(F)F)n3)C2)n1C.Cl.Cl.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride?
The InChIKey is YDKKAIADFBRXPG-FWERYTAHSA-N. The full InChI is InChI=1S/C21H23F3N6OS.2ClH/c1-13-17(31-12-25-13)18-27-28-19(29(18)2)32-8-4-7-30-10-14-9-20(14,11-30)15-5-3-6-16(26-15)21(22,23)24;;/h3,5-6,12,14H,4,7-11H2,1-2H3;2*1H/t14-,20-;;/m1../s1.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride?
4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride has a molecular weight of 537.44 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-[(1S,5S)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;dihydrochloride is sourced from PubChem (CID 68562060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).