2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone

C21H15ClF3NO2 — CID 149327782

IUPAC2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone
SMILESO=C(Cc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)c1ccccc1
InChIInChI=1S/C21H15ClF3NO2/c22-17-8-6-15(7-9-17)18-10-14(11-19(27)16-4-2-1-3-5-16)12-26-20(18)28-13-21(23,24)25/h1-10,12H,11,13H2
InChIKeyYBSIWUIPHXYETR-UHFFFAOYSA-N
MW405.80 g/mol
LogP5.77
Rot. Bonds6

About 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone

2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone (PubChem CID 149327782) has the molecular formula C21H15ClF3NO2 and a molecular weight of 405.80 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone
PubChem CID149327782
Molecular FormulaC21H15ClF3NO2
Molecular Weight405.80 g/mol
Exact Mass405.07
IUPAC Name2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone
SMILESO=C(Cc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)c1ccccc1
InChIInChI=1S/C21H15ClF3NO2/c22-17-8-6-15(7-9-17)18-10-14(11-19(27)16-4-2-1-3-5-16)12-26-20(18)28-13-21(23,24)25/h1-10,12H,11,13H2
InChIKeyYBSIWUIPHXYETR-UHFFFAOYSA-N
XLogP5.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.80
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone
CID 149147838
5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
CID 67280524
5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
CID 150739401
N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-methylfuran-2-carboxamide
CID 56961282
1,2-oxazol-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 121433829
2-[5-(4-chloro-3-methylphenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)ethanone
CID 162111756
5-(4-chlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 11952383
5-(4-chlorophenyl)-N-[(1S,2R)-2-hydroxycyclohexyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 67971298
pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 121433854
5-(4-chlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 71294012
N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-methylpyridine-3-carboxamide
CID 56961607
(2E)-N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-methoxyiminopropanamide
CID 56961894

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone (CID 149327782) is 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone is O=C(Cc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)c1ccccc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone?
The InChIKey is YBSIWUIPHXYETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO2/c22-17-8-6-15(7-9-17)18-10-14(11-19(27)16-4-2-1-3-5-16)12-26-20(18)28-13-21(23,24)25/h1-10,12H,11,13H2.
What are the key properties of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone?
2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone has a molecular weight of 405.80 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone is sourced from PubChem (CID 149327782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).