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

C22H28F3NO3 — CID 164710515

IUPAC(3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCc1cc(C(F)(F)F)ccc1OC1CCC2(CC1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C22H28F3NO3/c1-14-9-16(22(23,24)25)3-4-18(14)29-17-5-7-21(8-6-17)12-26(13-21)19(27)15-10-20(2,28)11-15/h3-4,9,15,17,28H,5-8,10-13H2,1-2H3
InChIKeyOLSBNMHCQRILHW-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.32
Rot. Bonds3

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

(3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 164710515) has the molecular formula C22H28F3NO3 and a molecular weight of 411.46 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID164710515
Molecular FormulaC22H28F3NO3
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone
SMILESCc1cc(C(F)(F)F)ccc1OC1CCC2(CC1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C22H28F3NO3/c1-14-9-16(22(23,24)25)3-4-18(14)29-17-5-7-21(8-6-17)12-26(13-21)19(27)15-10-20(2,28)11-15/h3-4,9,15,17,28H,5-8,10-13H2,1-2H3
InChIKeyOLSBNMHCQRILHW-UHFFFAOYSA-N
XLogP4.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone (CID 164710515) is (3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone is Cc1cc(C(F)(F)F)ccc1OC1CCC2(CC1)CN(C(=O)C1CC(C)(O)C1)C2.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is OLSBNMHCQRILHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO3/c1-14-9-16(22(23,24)25)3-4-18(14)29-17-5-7-21(8-6-17)12-26(13-21)19(27)15-10-20(2,28)11-15/h3-4,9,15,17,28H,5-8,10-13H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 411.46 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylcyclobutyl)-[7-[2-methyl-4-(trifluoromethyl)phenoxy]-2-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 164710515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).