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]benzamide

C26H28F3N5OS — CID 121304408

IUPAC4-[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-c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H28F3N5OS/c1-33-23(19-5-3-18(4-6-19)22(30)35)31-32-24(33)36-14-2-12-34-13-11-25(16-34)15-21(25)17-7-9-20(10-8-17)26(27,28)29/h3-10,21H,2,11-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1
InChIKeyDGRHJZMAQQIHDX-BWKNWUBXSA-N
MW515.61 g/mol
LogP4.96
Rot. Bonds8

About 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]benzamide

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]benzamide (PubChem CID 121304408) has the molecular formula C26H28F3N5OS and a molecular weight of 515.61 g/mol. Its IUPAC name is 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]benzamide.

Molecular Properties

Compound Name4-[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 CID121304408
Molecular FormulaC26H28F3N5OS
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Name4-[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-c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H28F3N5OS/c1-33-23(19-5-3-18(4-6-19)22(30)35)31-32-24(33)36-14-2-12-34-13-11-25(16-34)15-21(25)17-7-9-20(10-8-17)26(27,28)29/h3-10,21H,2,11-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1
InChIKeyDGRHJZMAQQIHDX-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'}

Analyze 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]benzamide with MolForge

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Related Compounds

CID 121304414
CID 121304414
CID 121304426
CID 121304426
CID 121304441
CID 121304441
CID 121304510
CID 121304510
(1S,5R)-3-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 44626744
CID 121304428
CID 121304428
CID 121304467
CID 121304467
CID 121304574
CID 121304574
US10239870, Example 275
CID 121304522
US10239870, Example 286
CID 121304677
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]-3H-pyridin-2-one
CID 134134147
5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-3H-pyridin-2-one
CID 134150754

Frequently Asked Questions

What is the IUPAC name of 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]benzamide?
The IUPAC name of 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]benzamide (CID 121304408) is 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]benzamide.
What is the SMILES notation for 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]benzamide?
The canonical SMILES for 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]benzamide is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 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]benzamide?
The InChIKey is DGRHJZMAQQIHDX-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H28F3N5OS/c1-33-23(19-5-3-18(4-6-19)22(30)35)31-32-24(33)36-14-2-12-34-13-11-25(16-34)15-21(25)17-7-9-20(10-8-17)26(27,28)29/h3-10,21H,2,11-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1.
What are the key properties of 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]benzamide?
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]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 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]benzamide is sourced from PubChem (CID 121304408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).