4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one

C21H24ClF3N2O2 — CID 57495586

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one
SMILESCC1(c2ccc(Cl)c(C(F)(F)F)c2)CN(C2C3CC4CC2CC(O)(C4)C3)C(=O)N1
InChIInChI=1S/C21H24ClF3N2O2/c1-19(14-2-3-16(22)15(6-14)21(23,24)25)10-27(18(28)26-19)17-12-4-11-5-13(17)9-20(29,7-11)8-12/h2-3,6,11-13,17,29H,4-5,7-10H2,1H3,(H,26,28)
InChIKeyMEGYQKQHCKQWFZ-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.54
Rot. Bonds2

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one (PubChem CID 57495586) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one
PubChem CID57495586
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one
SMILESCC1(c2ccc(Cl)c(C(F)(F)F)c2)CN(C2C3CC4CC2CC(O)(C4)C3)C(=O)N1
InChIInChI=1S/C21H24ClF3N2O2/c1-19(14-2-3-16(22)15(6-14)21(23,24)25)10-27(18(28)26-19)17-12-4-11-5-13(17)9-20(29,7-11)8-12/h2-3,6,11-13,17,29H,4-5,7-10H2,1H3,(H,26,28)
InChIKeyMEGYQKQHCKQWFZ-UHFFFAOYSA-N
XLogP4.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one (CID 57495586) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one is CC1(c2ccc(Cl)c(C(F)(F)F)c2)CN(C2C3CC4CC2CC(O)(C4)C3)C(=O)N1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one?
The InChIKey is MEGYQKQHCKQWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O2/c1-19(14-2-3-16(22)15(6-14)21(23,24)25)10-27(18(28)26-19)17-12-4-11-5-13(17)9-20(29,7-11)8-12/h2-3,6,11-13,17,29H,4-5,7-10H2,1H3,(H,26,28).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one has a molecular weight of 428.88 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5-hydroxy-2-adamantyl)-4-methylimidazolidin-2-one is sourced from PubChem (CID 57495586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).