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

C23H30F3N5OS — CID 121304639

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
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1N1CCOCC1
InChIInChI=1S/C23H30F3N5OS/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/t19-,22+/m1/s1
InChIKeyXNMSLJNWIPSTJD-KNQAVFIVSA-N
MW481.59 g/mol
LogP4.03
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

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 (PubChem CID 121304639) has the molecular formula C23H30F3N5OS and a molecular weight of 481.59 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.

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
PubChem CID121304639
Molecular FormulaC23H30F3N5OS
Molecular Weight481.59 g/mol
Exact Mass481.21
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]morpholine
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1N1CCOCC1
InChIInChI=1S/C23H30F3N5OS/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/t19-,22+/m1/s1
InChIKeyXNMSLJNWIPSTJD-KNQAVFIVSA-N
XLogP4.03
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.03
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 with MolForge

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Related Compounds

CID 121304500
CID 121304500
US10239870, Example 79
CID 121304407
US10239870, Example 65
CID 121304571
US10239870, Example 66
CID 121304615
US10239870, Example 74
CID 121304691
US10239870, Example 75
CID 121304715
US10239870, Example 62
CID 132153497
US10239870, Example 71
CID 132153498
US10239870, Example 114
CID 132153518
4-[4-Cyclopropyl-5-[1-(2,5-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 47065503
(1S,5R)-3-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11236674
(1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 12001195

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?
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 (CID 121304639) 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.
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?
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 is 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?
The InChIKey is XNMSLJNWIPSTJD-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H30F3N5OS/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/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?
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 has a molecular weight of 481.59 g/mol, XLogP of 4.03, 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 is sourced from PubChem (CID 121304639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).