(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane

C24H30F4N4OS — CID 121304407

About (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane

(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane (PubChem CID 121304407) has the molecular formula C24H30F4N4OS and a molecular weight of 498.59 g/mol. Its IUPAC name is (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane.

Molecular Properties

• Compound Name: (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane
• PubChem CID: 121304407
• Molecular Formula: C24H30F4N4OS
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.21
• IUPAC Name: (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane
• SMILES: Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1C1CCOCC1
• InChI: InChI=1S/C24H30F4N4OS/c1-31-21(16-5-10-33-11-6-16)29-30-22(31)34-12-2-8-32-9-7-23(15-32)14-19(23)18-4-3-17(13-20(18)25)24(26,27)28/h3-4,13,16,19H,2,5-12,14-15H2,1H3/t19-,23+/m1/s1
• InChIKey: LJWBNVJHNKSJSU-XXBNENTESA-N
• XLogP: 5.23
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	5.23
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 (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane?

The IUPAC name of (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane (CID 121304407) is (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane.

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

The canonical SMILES for (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1C1CCOCC1.

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

The InChIKey is LJWBNVJHNKSJSU-XXBNENTESA-N. The full InChI is InChI=1S/C24H30F4N4OS/c1-31-21(16-5-10-33-11-6-16)29-30-22(31)34-12-2-8-32-9-7-23(15-32)14-19(23)18-4-3-17(13-20(18)25)24(26,27)28/h3-4,13,16,19H,2,5-12,14-15H2,1H3/t19-,23+/m1/s1.

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

(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane has a molecular weight of 498.59 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).