4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

C24H28F3N5OS — CID 121315446

IUPAC4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CCC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C
InChIInChI=1S/C24H28F3N5OS/c1-16-20(33-15-28-16)21-29-30-22(31(21)2)34-12-4-11-32-10-3-9-23(14-32)13-19(23)17-5-7-18(8-6-17)24(25,26)27/h5-8,15,19H,3-4,9-14H2,1-2H3/t19-,23+/m1/s1
InChIKeyXFLDRFXADAYJDR-XXBNENTESA-N
MW491.58 g/mol
LogP5.55
Rot. Bonds7

About 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 121315446) has the molecular formula C24H28F3N5OS and a molecular weight of 491.58 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
PubChem CID121315446
Molecular FormulaC24H28F3N5OS
Molecular Weight491.58 g/mol
Exact Mass491.20
IUPAC Name4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CCC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C
InChIInChI=1S/C24H28F3N5OS/c1-16-20(33-15-28-16)21-29-30-22(31(21)2)34-12-4-11-32-10-3-9-23(14-32)13-19(23)17-5-7-18(8-6-17)24(25,26)27/h5-8,15,19H,3-4,9-14H2,1-2H3/t19-,23+/m1/s1
InChIKeyXFLDRFXADAYJDR-XXBNENTESA-N
XLogP5.55
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 121315446) is 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CCC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The InChIKey is XFLDRFXADAYJDR-XXBNENTESA-N. The full InChI is InChI=1S/C24H28F3N5OS/c1-16-20(33-15-28-16)21-29-30-22(31(21)2)34-12-4-11-32-10-3-9-23(14-32)13-19(23)17-5-7-18(8-6-17)24(25,26)27/h5-8,15,19H,3-4,9-14H2,1-2H3/t19-,23+/m1/s1.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 491.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 121315446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).