[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone

C23H26F3N5O3 — CID 166083930

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
SMILESCOc1c(OC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O3/c1-33-19-17(23(24,25)26)3-2-4-18(19)34-16-9-29(10-16)21(32)30-11-22(12-30)7-15(8-22)31-13-27-20(28-31)14-5-6-14/h2-4,13-16H,5-12H2,1H3
InChIKeySWQRILZBQHPWQV-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.70
Rot. Bonds5

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone (PubChem CID 166083930) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
PubChem CID166083930
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
SMILESCOc1c(OC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)cccc1C(F)(F)F
InChIInChI=1S/C23H26F3N5O3/c1-33-19-17(23(24,25)26)3-2-4-18(19)34-16-9-29(10-16)21(32)30-11-22(12-30)7-15(8-22)31-13-27-20(28-31)14-5-6-14/h2-4,13-16H,5-12H2,1H3
InChIKeySWQRILZBQHPWQV-UHFFFAOYSA-N
XLogP3.70
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone (CID 166083930) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone is COc1c(OC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)C2)cccc1C(F)(F)F.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
The InChIKey is SWQRILZBQHPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-33-19-17(23(24,25)26)3-2-4-18(19)34-16-9-29(10-16)21(32)30-11-22(12-30)7-15(8-22)31-13-27-20(28-31)14-5-6-14/h2-4,13-16H,5-12H2,1H3.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone has a molecular weight of 477.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-methoxy-3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 166083930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).