1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C18H19ClF3N3O2 — CID 122643886

IUPAC1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESCC(O)(C(=O)N1CCC(n2cncc2-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C18H19ClF3N3O2/c1-17(27,18(20,21)22)16(26)24-8-6-14(7-9-24)25-11-23-10-15(25)12-2-4-13(19)5-3-12/h2-5,10-11,14,27H,6-9H2,1H3
InChIKeyKCBQVGIZHDBIQE-UHFFFAOYSA-N
MW401.82 g/mol
LogP3.68
Rot. Bonds3

About 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 122643886) has the molecular formula C18H19ClF3N3O2 and a molecular weight of 401.82 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID122643886
Molecular FormulaC18H19ClF3N3O2
Molecular Weight401.82 g/mol
Exact Mass401.11
IUPAC Name1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESCC(O)(C(=O)N1CCC(n2cncc2-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C18H19ClF3N3O2/c1-17(27,18(20,21)22)16(26)24-8-6-14(7-9-24)25-11-23-10-15(25)12-2-4-13(19)5-3-12/h2-5,10-11,14,27H,6-9H2,1H3
InChIKeyKCBQVGIZHDBIQE-UHFFFAOYSA-N
XLogP3.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 122643886) is 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is CC(O)(C(=O)N1CCC(n2cncc2-c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is KCBQVGIZHDBIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2/c1-17(27,18(20,21)22)16(26)24-8-6-14(7-9-24)25-11-23-10-15(25)12-2-4-13(19)5-3-12/h2-5,10-11,14,27H,6-9H2,1H3.
What are the key properties of 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 401.82 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chlorophenyl)imidazol-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 122643886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).