[6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C21H27F2NO3 — CID 164710145

IUPAC[6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCOc1cc(C(F)F)ccc1CC1CC2(C1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C21H27F2NO3/c1-20(26)9-16(10-20)19(25)24-11-21(12-24)7-13(8-21)5-14-3-4-15(18(22)23)6-17(14)27-2/h3-4,6,13,16,18,26H,5,7-12H2,1-2H3
InChIKeyWFTIGACWIAWGSX-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.57
Rot. Bonds5

About [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164710145) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164710145
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCOc1cc(C(F)F)ccc1CC1CC2(C1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C21H27F2NO3/c1-20(26)9-16(10-20)19(25)24-11-21(12-24)7-13(8-21)5-14-3-4-15(18(22)23)6-17(14)27-2/h3-4,6,13,16,18,26H,5,7-12H2,1-2H3
InChIKeyWFTIGACWIAWGSX-UHFFFAOYSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164710145) is [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is COc1cc(C(F)F)ccc1CC1CC2(C1)CN(C(=O)C1CC(C)(O)C1)C2.
What is the InChIKey of [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is WFTIGACWIAWGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO3/c1-20(26)9-16(10-20)19(25)24-11-21(12-24)7-13(8-21)5-14-3-4-15(18(22)23)6-17(14)27-2/h3-4,6,13,16,18,26H,5,7-12H2,1-2H3.
What are the key properties of [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 379.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(difluoromethyl)-2-methoxyphenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164710145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).