2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one

C22H27F3N2O — CID 46195355

IUPAC2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H27F3N2O/c1-21(2)20(28)27(19-16-8-13-7-14(10-16)11-17(19)9-13)26(21)12-15-5-3-4-6-18(15)22(23,24)25/h3-6,13-14,16-17,19H,7-12H2,1-2H3
InChIKeyAFWSJZXGOKTMSA-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.87
Rot. Bonds3

About 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one

2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one (PubChem CID 46195355) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
PubChem CID46195355
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H27F3N2O/c1-21(2)20(28)27(19-16-8-13-7-14(10-16)11-17(19)9-13)26(21)12-15-5-3-4-6-18(15)22(23,24)25/h3-6,13-14,16-17,19H,7-12H2,1-2H3
InChIKeyAFWSJZXGOKTMSA-UHFFFAOYSA-N
XLogP4.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one (CID 46195355) is 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
The InChIKey is AFWSJZXGOKTMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-21(2)20(28)27(19-16-8-13-7-14(10-16)11-17(19)9-13)26(21)12-15-5-3-4-6-18(15)22(23,24)25/h3-6,13-14,16-17,19H,7-12H2,1-2H3.
What are the key properties of 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one has a molecular weight of 392.47 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one is sourced from PubChem (CID 46195355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).