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]piperidine-1-carboxamide

C25H33F3N6OS — CID 134150637

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]piperidine-1-carboxamide
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCN(C(N)=O)CC1
InChIInChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
InChIKeyVQODXNCHOGDXSX-YKSBVNFPSA-N
MW522.64 g/mol
LogP4.45
Rot. Bonds7

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]piperidine-1-carboxamide

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]piperidine-1-carboxamide (PubChem CID 134150637) has the molecular formula C25H33F3N6OS and a molecular weight of 522.64 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]piperidine-1-carboxamide.

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]piperidine-1-carboxamide
PubChem CID134150637
Molecular FormulaC25H33F3N6OS
Molecular Weight522.64 g/mol
Exact Mass522.24
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]piperidine-1-carboxamide
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCN(C(N)=O)CC1
InChIInChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/m1/s1
InChIKeyVQODXNCHOGDXSX-YKSBVNFPSA-N
XLogP4.45
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.45
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]piperidine-1-carboxamide with MolForge

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Related Compounds

CID 121304437
CID 121304437
(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 121304417
CID 121304417
CID 121304467
CID 121304467
CID 121304500
CID 121304500
CID 121304574
CID 121304574
US10239870, Example 112
CID 121304598
CID 121304685
CID 121304685
CID 121304754
CID 121304754
US10239870, Example 79
CID 121304407
US10239870, Example 93
CID 121304543
US10239870, Example 92
CID 121304743

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]piperidine-1-carboxamide?
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]piperidine-1-carboxamide (CID 134150637) 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]piperidine-1-carboxamide.
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]piperidine-1-carboxamide?
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]piperidine-1-carboxamide is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCN(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]piperidine-1-carboxamide?
The InChIKey is VQODXNCHOGDXSX-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H33F3N6OS/c1-32-21(18-7-11-34(12-8-18)22(29)35)30-31-23(32)36-14-2-10-33-13-9-24(16-33)15-20(24)17-3-5-19(6-4-17)25(26,27)28/h3-6,18,20H,2,7-16H2,1H3,(H2,29,35)/t20-,24+/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]piperidine-1-carboxamide?
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]piperidine-1-carboxamide has a molecular weight of 522.64 g/mol, XLogP of 4.45, 7 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]piperidine-1-carboxamide is sourced from PubChem (CID 134150637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).