[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone

C20H21F4N5O — CID 175974798

IUPAC[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ncn[nH]2)C1)N1CC2(CC(Cc3cc(F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C20H21F4N5O/c21-16-3-12(2-15(4-16)20(22,23)24)1-13-5-19(6-13)9-29(10-19)18(30)28-7-14(8-28)17-25-11-26-27-17/h2-4,11,13-14H,1,5-10H2,(H,25,26,27)
InChIKeyILYIVIYKCPOZQU-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.44
Rot. Bonds3

About [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone

[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone (PubChem CID 175974798) has the molecular formula C20H21F4N5O and a molecular weight of 423.41 g/mol. Its IUPAC name is [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone
PubChem CID175974798
Molecular FormulaC20H21F4N5O
Molecular Weight423.41 g/mol
Exact Mass423.17
IUPAC Name[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ncn[nH]2)C1)N1CC2(CC(Cc3cc(F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C20H21F4N5O/c21-16-3-12(2-15(4-16)20(22,23)24)1-13-5-19(6-13)9-29(10-19)18(30)28-7-14(8-28)17-25-11-26-27-17/h2-4,11,13-14H,1,5-10H2,(H,25,26,27)
InChIKeyILYIVIYKCPOZQU-UHFFFAOYSA-N
XLogP3.44
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 5-[[2-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate
CID 175974824
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 176889918
3-[[2-[6-[3-(1-fluorocyclopropyl)-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 169105111
[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105291
[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[[4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]methanone
CID 176654790
[6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104716
[6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104526
[6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169105348
[6-(4-methylsulfonylphenyl)-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975142
[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104804
[3-[[2-chloro-4-(trifluoromethyl)phenyl]methylamino]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 176654792
5-[[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]-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 169105527

Frequently Asked Questions

What is the IUPAC name of [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone?
The IUPAC name of [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone (CID 175974798) is [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone?
The canonical SMILES for [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone is O=C(N1CC(c2ncn[nH]2)C1)N1CC2(CC(Cc3cc(F)cc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone?
The InChIKey is ILYIVIYKCPOZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5O/c21-16-3-12(2-15(4-16)20(22,23)24)1-13-5-19(6-13)9-29(10-19)18(30)28-7-14(8-28)17-25-11-26-27-17/h2-4,11,13-14H,1,5-10H2,(H,25,26,27).
What are the key properties of [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone?
[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone has a molecular weight of 423.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-1,2,4-triazol-5-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 175974798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).