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

C26H28F3N5OS — CID 121304441

IUPAC3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C(N)=O)c1
InChIInChI=1S/C26H28F3N5OS/c1-33-23(19-5-2-4-18(14-19)22(30)35)31-32-24(33)36-13-3-11-34-12-10-25(16-34)15-21(25)17-6-8-20(9-7-17)26(27,28)29/h2,4-9,14,21H,3,10-13,15-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1
InChIKeyXUTJSHVGYIHURB-BWKNWUBXSA-N
MW515.61 g/mol
LogP4.96
Rot. Bonds8

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

3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 121304441) has the molecular formula C26H28F3N5OS and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID121304441
Molecular FormulaC26H28F3N5OS
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Name3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C(N)=O)c1
InChIInChI=1S/C26H28F3N5OS/c1-33-23(19-5-2-4-18(14-19)22(30)35)31-32-24(33)36-13-3-11-34-12-10-25(16-34)15-21(25)17-6-8-20(9-7-17)26(27,28)29/h2,4-9,14,21H,3,10-13,15-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1
InChIKeyXUTJSHVGYIHURB-BWKNWUBXSA-N
XLogP4.96
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide (CID 121304441) is 3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is XUTJSHVGYIHURB-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H28F3N5OS/c1-33-23(19-5-2-4-18(14-19)22(30)35)31-32-24(33)36-13-3-11-34-12-10-25(16-34)15-21(25)17-6-8-20(9-7-17)26(27,28)29/h2,4-9,14,21H,3,10-13,15-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1.
What are the key properties of 3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide?
3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 515.61 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 121304441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).