[7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C23H30F3NO3 — CID 164710149

IUPAC[7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCCOc1ccc(C2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C23H30F3NO3/c1-3-30-19-5-4-16(10-18(19)23(24,25)26)15-6-8-22(9-7-15)13-27(14-22)20(28)17-11-21(2,29)12-17/h4-5,10,15,17,29H,3,6-9,11-14H2,1-2H3
InChIKeyBSWJAWVMPXAHRJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.75
Rot. Bonds4

About [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164710149) has the molecular formula C23H30F3NO3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164710149
Molecular FormulaC23H30F3NO3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name[7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCCOc1ccc(C2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C23H30F3NO3/c1-3-30-19-5-4-16(10-18(19)23(24,25)26)15-6-8-22(9-7-15)13-27(14-22)20(28)17-11-21(2,29)12-17/h4-5,10,15,17,29H,3,6-9,11-14H2,1-2H3
InChIKeyBSWJAWVMPXAHRJ-UHFFFAOYSA-N
XLogP4.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164710149) is [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CCOc1ccc(C2CCC3(CC2)CN(C(=O)C2CC(C)(O)C2)C3)cc1C(F)(F)F.
What is the InChIKey of [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is BSWJAWVMPXAHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3NO3/c1-3-30-19-5-4-16(10-18(19)23(24,25)26)15-6-8-22(9-7-15)13-27(14-22)20(28)17-11-21(2,29)12-17/h4-5,10,15,17,29H,3,6-9,11-14H2,1-2H3.
What are the key properties of [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 425.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164710149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).