4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one

C14H20F3N3O2 — CID 90647668

IUPAC4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCn1ccnc1C(O)C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H20F3N3O2/c1-19-9-6-18-13(19)12(22)10-3-7-20(8-4-10)11(21)2-5-14(15,16)17/h6,9-10,12,22H,2-5,7-8H2,1H3
InChIKeyPMOMXYBWDUJRAM-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.03
Rot. Bonds4

About 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 90647668) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one
PubChem CID90647668
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCn1ccnc1C(O)C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H20F3N3O2/c1-19-9-6-18-13(19)12(22)10-3-7-20(8-4-10)11(21)2-5-14(15,16)17/h6,9-10,12,22H,2-5,7-8H2,1H3
InChIKeyPMOMXYBWDUJRAM-UHFFFAOYSA-N
XLogP2.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one (CID 90647668) is 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one is Cn1ccnc1C(O)C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is PMOMXYBWDUJRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-19-9-6-18-13(19)12(22)10-3-7-20(8-4-10)11(21)2-5-14(15,16)17/h6,9-10,12,22H,2-5,7-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 319.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 90647668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).