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

C24H26F3N5OS — CID 134134147

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]-3H-pyridin-2-one
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1=CC=NC(=O)C1
InChIInChI=1S/C24H26F3N5OS/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/h3-7,9,19H,2,8,10-15H2,1H3/t19-,23+/m1/s1
InChIKeyOMUDHMBLKINCCX-XXBNENTESA-N
MW489.57 g/mol
LogP4.58
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]-3H-pyridin-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]-3H-pyridin-2-one (PubChem CID 134134147) has the molecular formula C24H26F3N5OS and a molecular weight of 489.57 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]-3H-pyridin-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]-3H-pyridin-2-one
PubChem CID134134147
Molecular FormulaC24H26F3N5OS
Molecular Weight489.57 g/mol
Exact Mass489.18
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]-3H-pyridin-2-one
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1=CC=NC(=O)C1
InChIInChI=1S/C24H26F3N5OS/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/h3-7,9,19H,2,8,10-15H2,1H3/t19-,23+/m1/s1
InChIKeyOMUDHMBLKINCCX-XXBNENTESA-N
XLogP4.58
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
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]-3H-pyridin-2-one with MolForge

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Related Compounds

CID 121304408
CID 121304408
CID 121304414
CID 121304414
CID 121304426
CID 121304426
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 121304428
CID 121304428
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

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]-3H-pyridin-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]-3H-pyridin-2-one (CID 134134147) 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]-3H-pyridin-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]-3H-pyridin-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]-3H-pyridin-2-one is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1=CC=NC(=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]-3H-pyridin-2-one?
The InChIKey is OMUDHMBLKINCCX-XXBNENTESA-N. The full InChI is InChI=1S/C24H26F3N5OS/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/h3-7,9,19H,2,8,10-15H2,1H3/t19-,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]-3H-pyridin-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]-3H-pyridin-2-one has a molecular weight of 489.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 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]-3H-pyridin-2-one is sourced from PubChem (CID 134134147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).