ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate

C20H15F3N2O3 — CID 1474616

IUPACethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c1-2-27-19(26)16-12-24-17(13-7-4-3-5-8-13)25-18(16)28-15-10-6-9-14(11-15)20(21,22)23/h3-12H,2H2,1H3
InChIKeyXDOCAESVBCUMAH-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.13
Rot. Bonds5

About ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate

ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate (PubChem CID 1474616) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
PubChem CID1474616
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Nameethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c1-2-27-19(26)16-12-24-17(13-7-4-3-5-8-13)25-18(16)28-15-10-6-9-14(11-15)20(21,22)23/h3-12H,2H2,1H3
InChIKeyXDOCAESVBCUMAH-UHFFFAOYSA-N
XLogP5.13
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2769127
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537231
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
3-phenyl-6-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazine
CID 6415102
ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 92771626
2-[2-methyl-4-[3-(trifluoromethyl)phenoxy]pyrimidin-5-yl]butanoic acid
CID 139654304

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate (CID 1474616) is ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate?
The InChIKey is XDOCAESVBCUMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-2-27-19(26)16-12-24-17(13-7-4-3-5-8-13)25-18(16)28-15-10-6-9-14(11-15)20(21,22)23/h3-12H,2H2,1H3.
What are the key properties of ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate?
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate has a molecular weight of 388.35 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate is sourced from PubChem (CID 1474616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).