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]morpholine;hydrochloride

C23H31ClF3N5OS — CID 121304659

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]morpholine;hydrochloride
SMILESCl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1N1CCOCC1
InChIInChI=1S/C23H30F3N5OS.ClH/c1-29-20(31-10-12-32-13-11-31)27-28-21(29)33-14-2-8-30-9-7-22(16-30)15-19(22)17-3-5-18(6-4-17)23(24,25)26;/h3-6,19H,2,7-16H2,1H3;1H/t19-,22+;/m1./s1
InChIKeyZBANATRLWYFNTQ-GVWAYPJCSA-N
MW518.05 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]morpholine;hydrochloride

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]morpholine;hydrochloride (PubChem CID 121304659) has the molecular formula C23H31ClF3N5OS and a molecular weight of 518.05 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]morpholine;hydrochloride.

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]morpholine;hydrochloride
PubChem CID121304659
Molecular FormulaC23H31ClF3N5OS
Molecular Weight518.05 g/mol
Exact Mass517.19
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]morpholine;hydrochloride
SMILESCl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1N1CCOCC1
InChIInChI=1S/C23H30F3N5OS.ClH/c1-29-20(31-10-12-32-13-11-31)27-28-21(29)33-14-2-8-30-9-7-22(16-30)15-19(22)17-3-5-18(6-4-17)23(24,25)26;/h3-6,19H,2,7-16H2,1H3;1H/t19-,22+;/m1./s1
InChIKeyZBANATRLWYFNTQ-GVWAYPJCSA-N
XLogP4.45
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.05
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]morpholine;hydrochloride with MolForge

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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]morpholine;hydrochloride?
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]morpholine;hydrochloride (CID 121304659) 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]morpholine;hydrochloride.
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]morpholine;hydrochloride?
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]morpholine;hydrochloride is Cl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1N1CCOCC1.
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]morpholine;hydrochloride?
The InChIKey is ZBANATRLWYFNTQ-GVWAYPJCSA-N. The full InChI is InChI=1S/C23H30F3N5OS.ClH/c1-29-20(31-10-12-32-13-11-31)27-28-21(29)33-14-2-8-30-9-7-22(16-30)15-19(22)17-3-5-18(6-4-17)23(24,25)26;/h3-6,19H,2,7-16H2,1H3;1H/t19-,22+;/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]morpholine;hydrochloride?
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]morpholine;hydrochloride has a molecular weight of 518.05 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]morpholine;hydrochloride is sourced from PubChem (CID 121304659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).