(2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride

C25H27Cl2F6N5S — CID 121304664

About (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride

(2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride (PubChem CID 121304664) has the molecular formula C25H27Cl2F6N5S and a molecular weight of 614.49 g/mol. Its IUPAC name is (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride.

Molecular Properties

• Compound Name: (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride
• PubChem CID: 121304664
• Molecular Formula: C25H27Cl2F6N5S
• Molecular Weight: 614.49 g/mol
• Exact Mass: 613.13
• IUPAC Name: (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride
• SMILES: Cl.Cl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnc1C(F)(F)F
• InChI: InChI=1S/C25H25F6N5S.2ClH/c1-35-21(18-4-2-10-32-20(18)25(29,30)31)33-34-22(35)37-13-3-11-36-12-9-23(15-36)14-19(23)16-5-7-17(8-6-16)24(26,27)28;;/h2,4-8,10,19H,3,9,11-15H2,1H3;2*1H/t19-,23+;;/m1../s1
• InChIKey: MQLQYYUFSOPSJL-UNAPJJAOSA-N
• XLogP: 7.12
• TPSA: 46.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.49
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride?

The IUPAC name of (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride (CID 121304664) is (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride.

What is the SMILES notation for (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride?

The canonical SMILES for (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride is Cl.Cl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnc1C(F)(F)F.

What is the InChIKey of (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride?

The InChIKey is MQLQYYUFSOPSJL-UNAPJJAOSA-N. The full InChI is InChI=1S/C25H25F6N5S.2ClH/c1-35-21(18-4-2-10-32-20(18)25(29,30)31)33-34-22(35)37-13-3-11-36-12-9-23(15-36)14-19(23)16-5-7-17(8-6-16)24(26,27)28;;/h2,4-8,10,19H,3,9,11-15H2,1H3;2*1H/t19-,23+;;/m1../s1.

What are the key properties of (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride?

(2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride has a molecular weight of 614.49 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;dihydrochloride is sourced from PubChem (CID 121304664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).