3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane

C28H33F4N5S — CID 142573438

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane

3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 142573438) has the molecular formula C28H33F4N5S and a molecular weight of 547.67 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• PubChem CID: 142573438
• Molecular Formula: C28H33F4N5S
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• SMILES: Cn1c(SCCCN2CCC3(CC2)CCN(c2ccc(C(F)(F)F)cc2F)CC3)nnc1-c1ccccc1
• InChI: InChI=1S/C28H33F4N5S/c1-35-25(21-6-3-2-4-7-21)33-34-26(35)38-19-5-14-36-15-10-27(11-16-36)12-17-37(18-13-27)24-9-8-22(20-23(24)29)28(30,31)32/h2-4,6-9,20H,5,10-19H2,1H3
• InChIKey: WUDCCQFZITUELQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 37.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	6.50
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 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (CID 142573438) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is Cn1c(SCCCN2CCC3(CC2)CCN(c2ccc(C(F)(F)F)cc2F)CC3)nnc1-c1ccccc1.

What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The InChIKey is WUDCCQFZITUELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N5S/c1-35-25(21-6-3-2-4-7-21)33-34-26(35)38-19-5-14-36-15-10-27(11-16-36)12-17-37(18-13-27)24-9-8-22(20-23(24)29)28(30,31)32/h2-4,6-9,20H,5,10-19H2,1H3.

What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 547.67 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142573438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).