(2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

C26H33F3N4OS — CID 121304417

IUPAC(2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CC2CCC(C1)O2
InChIInChI=1S/C26H33F3N4OS/c1-32-23(18-13-20-7-8-21(14-18)34-20)30-31-24(32)35-12-2-10-33-11-9-25(16-33)15-22(25)17-3-5-19(6-4-17)26(27,28)29/h3-6,18,20-22H,2,7-16H2,1H3/t18?,20?,21?,22-,25+/m1/s1
InChIKeyIQKUCRAAVAKXAF-CEJRHITASA-N
MW506.64 g/mol
LogP5.62
Rot. Bonds7

About (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

(2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 121304417) has the molecular formula C26H33F3N4OS and a molecular weight of 506.64 g/mol. Its IUPAC name is (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
PubChem CID121304417
Molecular FormulaC26H33F3N4OS
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC Name(2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CC2CCC(C1)O2
InChIInChI=1S/C26H33F3N4OS/c1-32-23(18-13-20-7-8-21(14-18)34-20)30-31-24(32)35-12-2-10-33-11-9-25(16-33)15-22(25)17-3-5-19(6-4-17)26(27,28)29/h3-6,18,20-22H,2,7-16H2,1H3/t18?,20?,21?,22-,25+/m1/s1
InChIKeyIQKUCRAAVAKXAF-CEJRHITASA-N
XLogP5.62
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane with MolForge

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Related Compounds

CID 121304437
CID 121304437
CID 121304500
CID 121304500
US10239870, Example 79
CID 121304407
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]piperidine-1-carboxamide
CID 134150637
US10239870, Example 295
CID 121304410
US10239870, Example 98
CID 121304413
US10239870, Example 104
CID 121304468
US10239870, Example 65
CID 121304571
US10239870, Example 300
CID 121304586

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (CID 121304417) is (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CC2CCC(C1)O2.
What is the InChIKey of (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The InChIKey is IQKUCRAAVAKXAF-CEJRHITASA-N. The full InChI is InChI=1S/C26H33F3N4OS/c1-32-23(18-13-20-7-8-21(14-18)34-20)30-31-24(32)35-12-2-10-33-11-9-25(16-33)15-22(25)17-3-5-19(6-4-17)26(27,28)29/h3-6,18,20-22H,2,7-16H2,1H3/t18?,20?,21?,22-,25+/m1/s1.
What are the key properties of (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
(2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 506.64 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-[3-[[4-methyl-5-(8-oxabicyclo[3.2.1]octan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).