N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide

C23H19ClF3N3O2 — CID 71051089

IUPACN-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESO=C(C1CCOCC1)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H19ClF3N3O2/c24-18-3-1-2-16(14-18)20-8-11-28-22(29-20)30(21(31)15-9-12-32-13-10-15)19-6-4-17(5-7-19)23(25,26)27/h1-8,11,14-15H,9-10,12-13H2
InChIKeyUDXOOMRDLYWMPC-UHFFFAOYSA-N
MW461.87 g/mol
LogP5.91
Rot. Bonds4

About N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide

N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide (PubChem CID 71051089) has the molecular formula C23H19ClF3N3O2 and a molecular weight of 461.87 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide
PubChem CID71051089
Molecular FormulaC23H19ClF3N3O2
Molecular Weight461.87 g/mol
Exact Mass461.11
IUPAC NameN-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESO=C(C1CCOCC1)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C23H19ClF3N3O2/c24-18-3-1-2-16(14-18)20-8-11-28-22(29-20)30(21(31)15-9-12-32-13-10-15)19-6-4-17(5-7-19)23(25,26)27/h1-8,11,14-15H,9-10,12-13H2
InChIKeyUDXOOMRDLYWMPC-UHFFFAOYSA-N
XLogP5.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.87
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-aminoethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051144
N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 71051052
2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051085
3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051049
4-[[4-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-4-oxobutanoyl]amino]-5-methylperoxypentanoic acid
CID 89226153
N-(4-pyridin-3-ylpyrimidin-2-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide
CID 46224452
6-(1H-indol-5-yl)-N,N-bis[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118414123
2-(3-chlorophenyl)-1-(oxan-4-yl)ethanone
CID 62906043
4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216781
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid
CID 58484116
2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide
CID 162457284
2-(3-chlorophenyl)-4-(trifluoromethyl)pyrimidine
CID 141428073

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The IUPAC name of N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide (CID 71051089) is N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide is O=C(C1CCOCC1)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The InChIKey is UDXOOMRDLYWMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2/c24-18-3-1-2-16(14-18)20-8-11-28-22(29-20)30(21(31)15-9-12-32-13-10-15)19-6-4-17(5-7-19)23(25,26)27/h1-8,11,14-15H,9-10,12-13H2.
What are the key properties of N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide?
N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide has a molecular weight of 461.87 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 71051089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).