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

C18H21F3N2O2 — CID 18625645

IUPAC3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one
SMILESCC(C)C(O)(CCc1cccc(C(F)(F)F)c1)CC(=O)n1ccnc1
InChIInChI=1S/C18H21F3N2O2/c1-13(2)17(25,11-16(24)23-9-8-22-12-23)7-6-14-4-3-5-15(10-14)18(19,20)21/h3-5,8-10,12-13,25H,6-7,11H2,1-2H3
InChIKeyDLJAUBQDQCQNEK-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.95
Rot. Bonds6

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

3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one (PubChem CID 18625645) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one
PubChem CID18625645
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one
SMILESCC(C)C(O)(CCc1cccc(C(F)(F)F)c1)CC(=O)n1ccnc1
InChIInChI=1S/C18H21F3N2O2/c1-13(2)17(25,11-16(24)23-9-8-22-12-23)7-6-14-4-3-5-15(10-14)18(19,20)21/h3-5,8-10,12-13,25H,6-7,11H2,1-2H3
InChIKeyDLJAUBQDQCQNEK-UHFFFAOYSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one?
The IUPAC name of 3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one (CID 18625645) is 3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one.
What is the SMILES notation for 3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one?
The canonical SMILES for 3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one is CC(C)C(O)(CCc1cccc(C(F)(F)F)c1)CC(=O)n1ccnc1.
What is the InChIKey of 3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one?
The InChIKey is DLJAUBQDQCQNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-13(2)17(25,11-16(24)23-9-8-22-12-23)7-6-14-4-3-5-15(10-14)18(19,20)21/h3-5,8-10,12-13,25H,6-7,11H2,1-2H3.
What are the key properties of 3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one?
3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one has a molecular weight of 354.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-imidazol-1-yl-4-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]pentan-1-one is sourced from PubChem (CID 18625645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).