(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone

C18H19F3N4O2 — CID 139009817

IUPAC(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CC(O)C3(CC3)C2)nnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O2/c1-11-15(16(27)24-9-14(26)17(10-24)6-7-17)22-23-25(11)8-12-2-4-13(5-3-12)18(19,20)21/h2-5,14,26H,6-10H2,1H3
InChIKeyWVKSYVADYXLNCD-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.25
Rot. Bonds3

About (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone

(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone (PubChem CID 139009817) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
PubChem CID139009817
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CC(O)C3(CC3)C2)nnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O2/c1-11-15(16(27)24-9-14(26)17(10-24)6-7-17)22-23-25(11)8-12-2-4-13(5-3-12)18(19,20)21/h2-5,14,26H,6-10H2,1H3
InChIKeyWVKSYVADYXLNCD-UHFFFAOYSA-N
XLogP2.25
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The IUPAC name of (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone (CID 139009817) is (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone.
What is the SMILES notation for (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The canonical SMILES for (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone is Cc1c(C(=O)N2CC(O)C3(CC3)C2)nnn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
The InChIKey is WVKSYVADYXLNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-11-15(16(27)24-9-14(26)17(10-24)6-7-17)22-23-25(11)8-12-2-4-13(5-3-12)18(19,20)21/h2-5,14,26H,6-10H2,1H3.
What are the key properties of (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone?
(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone has a molecular weight of 380.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-5-azaspiro[2.4]heptan-5-yl)-[5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone is sourced from PubChem (CID 139009817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).