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]piperidin-2-one

C24H30F3N5OS — CID 121304685

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]piperidin-2-one
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCNC(=O)C1
InChIInChI=1S/C24H30F3N5OS/c1-31-21(17-7-9-28-20(33)13-17)29-30-22(31)34-12-2-10-32-11-8-23(15-32)14-19(23)16-3-5-18(6-4-16)24(25,26)27/h3-6,17,19H,2,7-15H2,1H3,(H,28,33)/t17?,19-,23+/m1/s1
InChIKeyARSLLTCMIOZESX-PNYWAOBFSA-N
MW493.60 g/mol
LogP4.19
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]piperidin-2-one

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]piperidin-2-one (PubChem CID 121304685) has the molecular formula C24H30F3N5OS and a molecular weight of 493.60 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]piperidin-2-one.

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]piperidin-2-one
PubChem CID121304685
Molecular FormulaC24H30F3N5OS
Molecular Weight493.60 g/mol
Exact Mass493.21
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]piperidin-2-one
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCNC(=O)C1
InChIInChI=1S/C24H30F3N5OS/c1-31-21(17-7-9-28-20(33)13-17)29-30-22(31)34-12-2-10-32-11-8-23(15-32)14-19(23)16-3-5-18(6-4-16)24(25,26)27/h3-6,17,19H,2,7-15H2,1H3,(H,28,33)/t17?,19-,23+/m1/s1
InChIKeyARSLLTCMIOZESX-PNYWAOBFSA-N
XLogP4.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.19
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]piperidin-2-one with MolForge

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Related Compounds

CID 121304414
CID 121304414
CID 121304437
CID 121304437
CID 121304467
CID 121304467
CID 121304500
CID 121304500
CID 121304574
CID 121304574
US10239870, Example 112
CID 121304598
CID 121304754
CID 121304754
US10239870, Example 93
CID 121304543
US10239870, Example 92
CID 121304743
US10239870, Example 89
CID 132153505
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
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

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]piperidin-2-one?
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]piperidin-2-one (CID 121304685) 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]piperidin-2-one.
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]piperidin-2-one?
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]piperidin-2-one is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCNC(=O)C1.
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]piperidin-2-one?
The InChIKey is ARSLLTCMIOZESX-PNYWAOBFSA-N. The full InChI is InChI=1S/C24H30F3N5OS/c1-31-21(17-7-9-28-20(33)13-17)29-30-22(31)34-12-2-10-32-11-8-23(15-32)14-19(23)16-3-5-18(6-4-16)24(25,26)27/h3-6,17,19H,2,7-15H2,1H3,(H,28,33)/t17?,19-,23+/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]piperidin-2-one?
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]piperidin-2-one has a molecular weight of 493.60 g/mol, XLogP of 4.19, 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]piperidin-2-one is sourced from PubChem (CID 121304685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).