5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate

C16H16F6N2O4 — CID 14013802

IUPAC5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)F)c(C(=O)OC)c1N1CCCC1
InChIInChI=1S/C16H16F6N2O4/c1-3-28-14(26)9-10(24-6-4-5-7-24)8(13(25)27-2)11(15(17,18)19)23-12(9)16(20,21)22/h3-7H2,1-2H3
InChIKeyJOXHOMATSRHXSY-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.68
Rot. Bonds4

About 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate (PubChem CID 14013802) has the molecular formula C16H16F6N2O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
PubChem CID14013802
Molecular FormulaC16H16F6N2O4
Molecular Weight414.30 g/mol
Exact Mass414.10
IUPAC Name5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)F)c(C(=O)OC)c1N1CCCC1
InChIInChI=1S/C16H16F6N2O4/c1-3-28-14(26)9-10(24-6-4-5-7-24)8(13(25)27-2)11(15(17,18)19)23-12(9)16(20,21)22/h3-7H2,1-2H3
InChIKeyJOXHOMATSRHXSY-UHFFFAOYSA-N
XLogP3.68
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-ethyl 3-O-methyl 4-(azetidin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013827
5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013797
5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013828
4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600985
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate
CID 125453739
ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
CID 14387086
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate
CID 12596796
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
4-ethoxy-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylic acid
CID 56606193
diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 151089233

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate (CID 14013802) is 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate is CCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)F)c(C(=O)OC)c1N1CCCC1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate?
The InChIKey is JOXHOMATSRHXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O4/c1-3-28-14(26)9-10(24-6-4-5-7-24)8(13(25)27-2)11(15(17,18)19)23-12(9)16(20,21)22/h3-7H2,1-2H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate has a molecular weight of 414.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14013802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).