3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one

C17H20F2N2O2 — CID 18625638

IUPAC3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one
SMILESCC(C)C(O)(CCc1ccc(F)c(F)c1)CC(=O)n1ccnc1
InChIInChI=1S/C17H20F2N2O2/c1-12(2)17(23,10-16(22)21-8-7-20-11-21)6-5-13-3-4-14(18)15(19)9-13/h3-4,7-9,11-12,23H,5-6,10H2,1-2H3
InChIKeyRBKZUNUTNKZYRC-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.21
Rot. Bonds6

About 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one

3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one (PubChem CID 18625638) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one
PubChem CID18625638
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one
SMILESCC(C)C(O)(CCc1ccc(F)c(F)c1)CC(=O)n1ccnc1
InChIInChI=1S/C17H20F2N2O2/c1-12(2)17(23,10-16(22)21-8-7-20-11-21)6-5-13-3-4-14(18)15(19)9-13/h3-4,7-9,11-12,23H,5-6,10H2,1-2H3
InChIKeyRBKZUNUTNKZYRC-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one?
The IUPAC name of 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one (CID 18625638) is 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one is CC(C)C(O)(CCc1ccc(F)c(F)c1)CC(=O)n1ccnc1.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one?
The InChIKey is RBKZUNUTNKZYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-12(2)17(23,10-16(22)21-8-7-20-11-21)6-5-13-3-4-14(18)15(19)9-13/h3-4,7-9,11-12,23H,5-6,10H2,1-2H3.
What are the key properties of 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one?
3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one has a molecular weight of 322.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)ethyl]-3-hydroxy-1-imidazol-1-yl-4-methylpentan-1-one is sourced from PubChem (CID 18625638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).