2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone

C18H16ClF4N3O2 — CID 122267688

IUPAC2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C18H16ClF4N3O2/c19-13-4-1-5-14(20)12(13)9-16(27)26-8-2-3-11(10-26)28-17-24-7-6-15(25-17)18(21,22)23/h1,4-7,11H,2-3,8-10H2
InChIKeyLWSSGOOHIDDRFC-UHFFFAOYSA-N
MW417.79 g/mol
LogP3.90
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone (PubChem CID 122267688) has the molecular formula C18H16ClF4N3O2 and a molecular weight of 417.79 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
PubChem CID122267688
Molecular FormulaC18H16ClF4N3O2
Molecular Weight417.79 g/mol
Exact Mass417.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C18H16ClF4N3O2/c19-13-4-1-5-14(20)12(13)9-16(27)26-8-2-3-11(10-26)28-17-24-7-6-15(25-17)18(21,22)23/h1,4-7,11H,2-3,8-10H2
InChIKeyLWSSGOOHIDDRFC-UHFFFAOYSA-N
XLogP3.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
CID 122267520
3-cyclopentyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267406
3-phenyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267498
(2-chloro-4-fluorophenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267530
2-[2-oxo-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 122267536
2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione
CID 122267578
2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267596
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267354
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
(2-methylsulfanylphenyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267521
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 80660364
N-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxamide
CID 122267743

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone (CID 122267688) is 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is LWSSGOOHIDDRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3O2/c19-13-4-1-5-14(20)12(13)9-16(27)26-8-2-3-11(10-26)28-17-24-7-6-15(25-17)18(21,22)23/h1,4-7,11H,2-3,8-10H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 417.79 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 122267688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).