(2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

C25H33F3N4O — CID 121304586

IUPAC(2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(CCCCN2CC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C25H33F3N4O/c1-31-22(29-30-23(31)19-9-14-33-15-10-19)4-2-3-12-32-13-11-24(17-32)16-21(24)18-5-7-20(8-6-18)25(26,27)28/h5-8,19,21H,2-4,9-17H2,1H3/t21-,24-/m1/s1
InChIKeyBZBZJSODGWVABP-ZJSXRUAMSA-N
MW462.56 g/mol
LogP4.93
Rot. Bonds7

About (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

(2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 121304586) has the molecular formula C25H33F3N4O and a molecular weight of 462.56 g/mol. Its IUPAC name is (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
PubChem CID121304586
Molecular FormulaC25H33F3N4O
Molecular Weight462.56 g/mol
Exact Mass462.26
IUPAC Name(2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(CCCCN2CC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C25H33F3N4O/c1-31-22(29-30-23(31)19-9-14-33-15-10-19)4-2-3-12-32-13-11-24(17-32)16-21(24)18-5-7-20(8-6-18)25(26,27)28/h5-8,19,21H,2-4,9-17H2,1H3/t21-,24-/m1/s1
InChIKeyBZBZJSODGWVABP-ZJSXRUAMSA-N
XLogP4.93
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane with MolForge

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Related Compounds

CID 121304417
CID 121304417
CID 121304500
CID 121304500
US10239870, Example 79
CID 121304407
US10239870, Example 295
CID 121304410
US10239870, Example 65
CID 121304571
US10239870, Example 66
CID 121304615
US10239870, Example 299
CID 121304676
US10239870, Example 74
CID 121304691
US10239870, Example 75
CID 121304715
US10239870, Example 303
CID 121315420
US10239870, Example 304
CID 132141065
US10239870, Example 62
CID 132153497

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (CID 121304586) is (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is Cn1c(CCCCN2CC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCOCC1.
What is the InChIKey of (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The InChIKey is BZBZJSODGWVABP-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H33F3N4O/c1-31-22(29-30-23(31)19-9-14-33-15-10-19)4-2-3-12-32-13-11-24(17-32)16-21(24)18-5-7-20(8-6-18)25(26,27)28/h5-8,19,21H,2-4,9-17H2,1H3/t21-,24-/m1/s1.
What are the key properties of (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
(2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 462.56 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121304586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).