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

C19H13ClF3N3O2 — CID 149147838

IUPAC2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone
SMILESO=C(Cc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)c1cncnc1
InChIInChI=1S/C19H13ClF3N3O2/c20-15-3-1-13(2-4-15)16-5-12(6-17(27)14-8-24-11-25-9-14)7-26-18(16)28-10-19(21,22)23/h1-5,7-9,11H,6,10H2
InChIKeyRLFBSBCLIWXCFP-UHFFFAOYSA-N
MW407.78 g/mol
LogP4.56
Rot. Bonds6

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

2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone (PubChem CID 149147838) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone
PubChem CID149147838
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC Name2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone
SMILESO=C(Cc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)c1cncnc1
InChIInChI=1S/C19H13ClF3N3O2/c20-15-3-1-13(2-4-15)16-5-12(6-17(27)14-8-24-11-25-9-14)7-26-18(16)28-10-19(21,22)23/h1-5,7-9,11H,6,10H2
InChIKeyRLFBSBCLIWXCFP-UHFFFAOYSA-N
XLogP4.56
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-phenylethanone
CID 149327782
pyrimidin-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 121433854
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
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
5-(4-chlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 71294012
1,2-oxazol-5-yl N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 121433829
(2E)-N-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-methoxyiminopropanamide
CID 56961894
5-(4-chlorophenyl)-N-[4-(2-hydroxyethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 71293948

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone (CID 149147838) is 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone is O=C(Cc1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1)c1cncnc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone?
The InChIKey is RLFBSBCLIWXCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c20-15-3-1-13(2-4-15)16-5-12(6-17(27)14-8-24-11-25-9-14)7-26-18(16)28-10-19(21,22)23/h1-5,7-9,11H,6,10H2.
What are the key properties of 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone?
2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone has a molecular weight of 407.78 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-pyrimidin-5-ylethanone is sourced from PubChem (CID 149147838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).