(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

C25H25F6N5S — CID 121304488

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

(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 (PubChem CID 121304488) has the molecular formula C25H25F6N5S and a molecular weight of 541.57 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.

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
• PubChem CID: 121304488
• Molecular Formula: C25H25F6N5S
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.17
• 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
• SMILES: Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnc1C(F)(F)F
• InChI: InChI=1S/C25H25F6N5S/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/t19-,23+/m1/s1
• InChIKey: DVUOLXOWKHDIAV-XXBNENTESA-N
• XLogP: 6.28
• TPSA: 46.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	6.28
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?

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 (CID 121304488) 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.

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?

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 is 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?

The InChIKey is DVUOLXOWKHDIAV-XXBNENTESA-N. The full InChI is InChI=1S/C25H25F6N5S/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/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?

(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 has a molecular weight of 541.57 g/mol, XLogP of 6.28, 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 is sourced from PubChem (CID 121304488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).