2-[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 121304428

IUPAC2-[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-c1ccccc1C(N)=O
InChIInChI=1S/C26H28F3N5OS/c1-33-23(20-6-3-2-5-19(20)22(30)35)31-32-24(33)36-14-4-12-34-13-11-25(16-34)15-21(25)17-7-9-18(10-8-17)26(27,28)29/h2-3,5-10,21H,4,11-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1
InChIKeyPGNPMTAEFDKCKN-BWKNWUBXSA-N
MW515.61 g/mol
LogP4.96
Rot. Bonds8

About 2-[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

2-[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 121304428) has the molecular formula C26H28F3N5OS and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[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 Name2-[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 CID121304428
Molecular FormulaC26H28F3N5OS
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Name2-[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-c1ccccc1C(N)=O
InChIInChI=1S/C26H28F3N5OS/c1-33-23(20-6-3-2-5-19(20)22(30)35)31-32-24(33)36-14-4-12-34-13-11-25(16-34)15-21(25)17-7-9-18(10-8-17)26(27,28)29/h2-3,5-10,21H,4,11-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1
InChIKeyPGNPMTAEFDKCKN-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 2-[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

Triazole 1c
CID 121237836
CID 121304408
CID 121304408
CID 121304414
CID 121304414
CID 121304426
CID 121304426
CID 121304441
CID 121304441
CID 121304467
CID 121304467
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
US10239870, Example 126
CID 145713136
US10239870, Example 128
CID 145713137
US10239870, Example 132
CID 145713141
N-[1-(5-{[(4-Fluorophenyl)methyl]sulfanyl}-4-Methyl-4h-1,2,4-Triazol-3-Yl)ethyl]-2-(Trifluoromethyl)benzamide
CID 71307934

Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[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 121304428) is 2-[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 2-[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 2-[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-c1ccccc1C(N)=O.
What is the InChIKey of 2-[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 PGNPMTAEFDKCKN-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H28F3N5OS/c1-33-23(20-6-3-2-5-19(20)22(30)35)31-32-24(33)36-14-4-12-34-13-11-25(16-34)15-21(25)17-7-9-18(10-8-17)26(27,28)29/h2-3,5-10,21H,4,11-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1.
What are the key properties of 2-[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?
2-[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 2-[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 121304428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).