2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole

C27H27F3N6OS — CID 121304589

IUPAC2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1
InChIInChI=1S/C27H27F3N6OS/c1-35-23(19-3-5-20(6-4-19)24-33-31-17-37-24)32-34-25(35)38-14-2-12-36-13-11-26(16-36)15-22(26)18-7-9-21(10-8-18)27(28,29)30/h3-10,17,22H,2,11-16H2,1H3/t22-,26+/m1/s1
InChIKeyGVNGVHIMGMRLJR-GJZUVCINSA-N
MW540.62 g/mol
LogP5.91
Rot. Bonds8

About 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole

2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 121304589) has the molecular formula C27H27F3N6OS and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole
PubChem CID121304589
Molecular FormulaC27H27F3N6OS
Molecular Weight540.62 g/mol
Exact Mass540.19
IUPAC Name2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1
InChIInChI=1S/C27H27F3N6OS/c1-35-23(19-3-5-20(6-4-19)24-33-31-17-37-24)32-34-25(35)38-14-2-12-36-13-11-26(16-36)15-22(26)18-7-9-21(10-8-18)27(28,29)30/h3-10,17,22H,2,11-16H2,1H3/t22-,26+/m1/s1
InChIKeyGVNGVHIMGMRLJR-GJZUVCINSA-N
XLogP5.91
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole (CID 121304589) is 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1.
What is the InChIKey of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole?
The InChIKey is GVNGVHIMGMRLJR-GJZUVCINSA-N. The full InChI is InChI=1S/C27H27F3N6OS/c1-35-23(19-3-5-20(6-4-19)24-33-31-17-37-24)32-34-25(35)38-14-2-12-36-13-11-26(16-36)15-22(26)18-7-9-21(10-8-18)27(28,29)30/h3-10,17,22H,2,11-16H2,1H3/t22-,26+/m1/s1.
What are the key properties of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole?
2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 540.62 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 121304589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).