[7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C22H29F2NO2 — CID 164710034

IUPAC[7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(Cc4cccc(C(F)F)c4)CC3)C2)C1
InChIInChI=1S/C22H29F2NO2/c1-21(27)11-18(12-21)20(26)25-13-22(14-25)7-5-15(6-8-22)9-16-3-2-4-17(10-16)19(23)24/h2-4,10,15,18-19,27H,5-9,11-14H2,1H3
InChIKeyKESFCDBNEVIULX-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.35
Rot. Bonds4

About [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164710034) has the molecular formula C22H29F2NO2 and a molecular weight of 377.48 g/mol. Its IUPAC name is [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164710034
Molecular FormulaC22H29F2NO2
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(Cc4cccc(C(F)F)c4)CC3)C2)C1
InChIInChI=1S/C22H29F2NO2/c1-21(27)11-18(12-21)20(26)25-13-22(14-25)7-5-15(6-8-22)9-16-3-2-4-17(10-16)19(23)24/h2-4,10,15,18-19,27H,5-9,11-14H2,1H3
InChIKeyKESFCDBNEVIULX-UHFFFAOYSA-N
XLogP4.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164710034) is [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CC1(O)CC(C(=O)N2CC3(CCC(Cc4cccc(C(F)F)c4)CC3)C2)C1.
What is the InChIKey of [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is KESFCDBNEVIULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO2/c1-21(27)11-18(12-21)20(26)25-13-22(14-25)7-5-15(6-8-22)9-16-3-2-4-17(10-16)19(23)24/h2-4,10,15,18-19,27H,5-9,11-14H2,1H3.
What are the key properties of [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 377.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[3-(difluoromethyl)phenyl]methyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164710034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).