5-methyl-3-[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]-1,2,4-oxadiazole

C28H29F3N6OS — CID 121304522

IUPAC5-methyl-3-[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]-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(-c3nnc(SCCCN4CC[C@]5(C[C@@H]5c5ccc(C(F)(F)F)cc5)C4)n3C)cc2)no1
InChIInChI=1S/C28H29F3N6OS/c1-18-32-24(35-38-18)20-4-6-21(7-5-20)25-33-34-26(36(25)2)39-15-3-13-37-14-12-27(17-37)16-23(27)19-8-10-22(11-9-19)28(29,30)31/h4-11,23H,3,12-17H2,1-2H3/t23-,27+/m1/s1
InChIKeyCCKIRENVCMGNMA-KCWPFWIISA-N
MW554.64 g/mol
LogP6.22
Rot. Bonds8

About 5-methyl-3-[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]-1,2,4-oxadiazole

5-methyl-3-[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]-1,2,4-oxadiazole (PubChem CID 121304522) has the molecular formula C28H29F3N6OS and a molecular weight of 554.64 g/mol. Its IUPAC name is 5-methyl-3-[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]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[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]-1,2,4-oxadiazole
PubChem CID121304522
Molecular FormulaC28H29F3N6OS
Molecular Weight554.64 g/mol
Exact Mass554.21
IUPAC Name5-methyl-3-[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]-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(-c3nnc(SCCCN4CC[C@]5(C[C@@H]5c5ccc(C(F)(F)F)cc5)C4)n3C)cc2)no1
InChIInChI=1S/C28H29F3N6OS/c1-18-32-24(35-38-18)20-4-6-21(7-5-20)25-33-34-26(36(25)2)39-15-3-13-37-14-12-27(17-37)16-23(27)19-8-10-22(11-9-19)28(29,30)31/h4-11,23H,3,12-17H2,1-2H3/t23-,27+/m1/s1
InChIKeyCCKIRENVCMGNMA-KCWPFWIISA-N
XLogP6.22
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.22
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 5-methyl-3-[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]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[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]-1,2,4-oxadiazole (CID 121304522) is 5-methyl-3-[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]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[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]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[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]-1,2,4-oxadiazole is Cc1nc(-c2ccc(-c3nnc(SCCCN4CC[C@]5(C[C@@H]5c5ccc(C(F)(F)F)cc5)C4)n3C)cc2)no1.
What is the InChIKey of 5-methyl-3-[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]-1,2,4-oxadiazole?
The InChIKey is CCKIRENVCMGNMA-KCWPFWIISA-N. The full InChI is InChI=1S/C28H29F3N6OS/c1-18-32-24(35-38-18)20-4-6-21(7-5-20)25-33-34-26(36(25)2)39-15-3-13-37-14-12-27(17-37)16-23(27)19-8-10-22(11-9-19)28(29,30)31/h4-11,23H,3,12-17H2,1-2H3/t23-,27+/m1/s1.
What are the key properties of 5-methyl-3-[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]-1,2,4-oxadiazole?
5-methyl-3-[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]-1,2,4-oxadiazole has a molecular weight of 554.64 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[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]-1,2,4-oxadiazole is sourced from PubChem (CID 121304522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).