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

C22H27F3N2O — CID 59361504

IUPAC2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N2O/c1-21(2)20(28)27(19-16-8-14-7-15(10-16)11-17(19)9-14)26(21)12-13-3-5-18(6-4-13)22(23,24)25/h3-6,14-17,19H,7-12H2,1-2H3
InChIKeyFMVBNUYLERVANQ-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.87
Rot. Bonds3

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

2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one (PubChem CID 59361504) 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-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one.

Molecular Properties

Compound Name2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
PubChem CID59361504
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N2O/c1-21(2)20(28)27(19-16-8-14-7-15(10-16)11-17(19)9-14)26(21)12-13-3-5-18(6-4-13)22(23,24)25/h3-6,14-17,19H,7-12H2,1-2H3
InChIKeyFMVBNUYLERVANQ-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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Related Compounds

2-(2-adamantyl)-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
CID 46195355
2-(2-adamantyl)-1-[(3-methoxyphenyl)methyl]-4,4-dimethyldiazetidin-3-one
CID 59361418
3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 63602482
2-(2-adamantyl)-1-(4-chlorophenyl)-4,4-dimethyldiazetidin-3-one
CID 59361496
2-(2-adamantyl)-1-(2,4-difluorophenyl)-4,4-dimethyldiazetidin-3-one
CID 59361520
(5S)-5-methyl-5-pyridin-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 52884048
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 27247656
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-one
CID 116624448
7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508407
5-(hydroxymethyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 115064757
5-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 104687321
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
The IUPAC name of 2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one (CID 59361504) is 2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one.
What is the SMILES notation for 2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
The canonical SMILES for 2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
The InChIKey is FMVBNUYLERVANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-21(2)20(28)27(19-16-8-14-7-15(10-16)11-17(19)9-14)26(21)12-13-3-5-18(6-4-13)22(23,24)25/h3-6,14-17,19H,7-12H2,1-2H3.
What are the key properties of 2-(2-adamantyl)-4,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
2-(2-adamantyl)-4,4-dimethyl-1-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]diazetidin-3-one is sourced from PubChem (CID 59361504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).