2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one

C22H27F3N2O2 — CID 67303525

IUPAC2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
SMILESCC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H27F3N2O2/c1-20(2)19(28)27(18-15-7-13-8-16(18)11-21(29,9-13)10-15)26(20)12-14-5-3-4-6-17(14)22(23,24)25/h3-6,13,15-16,18,29H,7-12H2,1-2H3/t13?,15-,16+,18?,21?
InChIKeyDJJYZYIYHSZQLR-NYXQLXNNSA-N
MW408.46 g/mol
LogP3.98
Rot. Bonds3

About 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one

2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one (PubChem CID 67303525) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one.

Molecular Properties

Compound Name2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
PubChem CID67303525
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one
SMILESCC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H27F3N2O2/c1-20(2)19(28)27(18-15-7-13-8-16(18)11-21(29,9-13)10-15)26(20)12-14-5-3-4-6-17(14)22(23,24)25/h3-6,13,15-16,18,29H,7-12H2,1-2H3/t13?,15-,16+,18?,21?
InChIKeyDJJYZYIYHSZQLR-NYXQLXNNSA-N
XLogP3.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
The IUPAC name of 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one (CID 67303525) is 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one.
What is the SMILES notation for 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
The canonical SMILES for 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one is CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)N1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
The InChIKey is DJJYZYIYHSZQLR-NYXQLXNNSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-20(2)19(28)27(18-15-7-13-8-16(18)11-21(29,9-13)10-15)26(20)12-14-5-3-4-6-17(14)22(23,24)25/h3-6,13,15-16,18,29H,7-12H2,1-2H3/t13?,15-,16+,18?,21?.
What are the key properties of 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one?
2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one has a molecular weight of 408.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]diazetidin-3-one is sourced from PubChem (CID 67303525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).