[6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone

C24H25F6N5O2 — CID 169104266

IUPAC[6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3n[nH]c([C@@H](O)C(F)(F)F)n3)C2)C1
InChIInChI=1S/C24H25F6N5O2/c25-23(26,27)17(36)19-31-18(32-33-19)14-7-21(8-14)11-35(12-21)20(37)34-9-15(10-34)13-1-3-16(4-2-13)22(5-6-22)24(28,29)30/h1-4,14-15,17,36H,5-12H2,(H,31,32,33)/t17-/m1/s1
InChIKeyLEYLKYDDXILTRH-QGZVFWFLSA-N
MW529.49 g/mol
LogP4.39
Rot. Bonds4

About [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone

[6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone (PubChem CID 169104266) has the molecular formula C24H25F6N5O2 and a molecular weight of 529.49 g/mol. Its IUPAC name is [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
PubChem CID169104266
Molecular FormulaC24H25F6N5O2
Molecular Weight529.49 g/mol
Exact Mass529.19
IUPAC Name[6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3n[nH]c([C@@H](O)C(F)(F)F)n3)C2)C1
InChIInChI=1S/C24H25F6N5O2/c25-23(26,27)17(36)19-31-18(32-33-19)14-7-21(8-14)11-35(12-21)20(37)34-9-15(10-34)13-1-3-16(4-2-13)22(5-6-22)24(28,29)30/h1-4,14-15,17,36H,5-12H2,(H,31,32,33)/t17-/m1/s1
InChIKeyLEYLKYDDXILTRH-QGZVFWFLSA-N
XLogP4.39
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone with MolForge

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Related Compounds

2-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
CID 169104202
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]phenyl]azetidin-1-yl]methanone
CID 169104206
3-fluoro-4-[[2-[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]benzonitrile
CID 169104259
3-[[2-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethyl)benzonitrile
CID 169104287
[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104324
[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(oxetan-3-yl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104364
[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
CID 169104386
[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone
CID 169104389
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104425
[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104430
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(4-fluorophenyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104432
4-[[2-[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorobenzonitrile
CID 169104467

Frequently Asked Questions

What is the IUPAC name of [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
The IUPAC name of [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone (CID 169104266) is [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(C3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3n[nH]c([C@@H](O)C(F)(F)F)n3)C2)C1.
What is the InChIKey of [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
The InChIKey is LEYLKYDDXILTRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25F6N5O2/c25-23(26,27)17(36)19-31-18(32-33-19)14-7-21(8-14)11-35(12-21)20(37)34-9-15(10-34)13-1-3-16(4-2-13)22(5-6-22)24(28,29)30/h1-4,14-15,17,36H,5-12H2,(H,31,32,33)/t17-/m1/s1.
What are the key properties of [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone?
[6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone has a molecular weight of 529.49 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).