3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one

C18H20F4N2O2 — CID 18625640

IUPAC3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one
SMILESCC(C)C(O)(CCc1ccc(F)c(C(F)(F)F)c1)CC(=O)n1ccnc1
InChIInChI=1S/C18H20F4N2O2/c1-12(2)17(26,10-16(25)24-8-7-23-11-24)6-5-13-3-4-15(19)14(9-13)18(20,21)22/h3-4,7-9,11-12,26H,5-6,10H2,1-2H3
InChIKeyCMKUHXBIQIBVBJ-UHFFFAOYSA-N
MW372.36 g/mol
LogP4.09
Rot. Bonds6

About 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one

3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one (PubChem CID 18625640) has the molecular formula C18H20F4N2O2 and a molecular weight of 372.36 g/mol. Its IUPAC name is 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one.

Molecular Properties

Compound Name3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one
PubChem CID18625640
Molecular FormulaC18H20F4N2O2
Molecular Weight372.36 g/mol
Exact Mass372.15
IUPAC Name3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one
SMILESCC(C)C(O)(CCc1ccc(F)c(C(F)(F)F)c1)CC(=O)n1ccnc1
InChIInChI=1S/C18H20F4N2O2/c1-12(2)17(26,10-16(25)24-8-7-23-11-24)6-5-13-3-4-15(19)14(9-13)18(20,21)22/h3-4,7-9,11-12,26H,5-6,10H2,1-2H3
InChIKeyCMKUHXBIQIBVBJ-UHFFFAOYSA-N
XLogP4.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one?
The IUPAC name of 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one (CID 18625640) is 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one.
What is the SMILES notation for 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one?
The canonical SMILES for 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one is CC(C)C(O)(CCc1ccc(F)c(C(F)(F)F)c1)CC(=O)n1ccnc1.
What is the InChIKey of 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one?
The InChIKey is CMKUHXBIQIBVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N2O2/c1-12(2)17(26,10-16(25)24-8-7-23-11-24)6-5-13-3-4-15(19)14(9-13)18(20,21)22/h3-4,7-9,11-12,26H,5-6,10H2,1-2H3.
What are the key properties of 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one?
3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one has a molecular weight of 372.36 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one is sourced from PubChem (CID 18625640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).