1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one

C22H26F3NO2 — CID 46185617

IUPAC1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO2/c1-21(2)19(14-3-5-17(6-4-14)28-22(23,24)25)26(20(21)27)18-15-8-12-7-13(10-15)11-16(18)9-12/h3-6,12-13,15-16,18-19H,7-11H2,1-2H3
InChIKeySKOFYBGPJNRQEB-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.32
Rot. Bonds3

About 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one

1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one (PubChem CID 46185617) has the molecular formula C22H26F3NO2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one
PubChem CID46185617
Molecular FormulaC22H26F3NO2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO2/c1-21(2)19(14-3-5-17(6-4-14)28-22(23,24)25)26(20(21)27)18-15-8-12-7-13(10-15)11-16(18)9-12/h3-6,12-13,15-16,18-19H,7-11H2,1-2H3
InChIKeySKOFYBGPJNRQEB-UHFFFAOYSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one (CID 46185617) is 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one?
The InChIKey is SKOFYBGPJNRQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO2/c1-21(2)19(14-3-5-17(6-4-14)28-22(23,24)25)26(20(21)27)18-15-8-12-7-13(10-15)11-16(18)9-12/h3-6,12-13,15-16,18-19H,7-11H2,1-2H3.
What are the key properties of 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one?
1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one has a molecular weight of 393.45 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one is sourced from PubChem (CID 46185617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).