3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

C15H17F5N2O4 — CID 14013820

IUPAC3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OC)c1NC(C)C
InChIInChI=1S/C15H17F5N2O4/c1-5-26-14(24)7-9(21-6(2)3)8(13(23)25-4)11(15(18,19)20)22-10(7)12(16)17/h6,12H,5H2,1-4H3,(H,21,22)
InChIKeySWYTXYXRGZXMTR-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.82
Rot. Bonds6

About 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (PubChem CID 14013820) has the molecular formula C15H17F5N2O4 and a molecular weight of 384.30 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
PubChem CID14013820
Molecular FormulaC15H17F5N2O4
Molecular Weight384.30 g/mol
Exact Mass384.11
IUPAC Name3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OC)c1NC(C)C
InChIInChI=1S/C15H17F5N2O4/c1-5-26-14(24)7-9(21-6(2)3)8(13(23)25-4)11(15(18,19)20)22-10(7)12(16)17/h6,12H,5H2,1-4H3,(H,21,22)
InChIKeySWYTXYXRGZXMTR-UHFFFAOYSA-N
XLogP3.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 14013943
methyl 5-amino-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174316175
ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 14347923
ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 57214668
ethyl 6-(difluoromethyl)-4-ethyl-5-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117724
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013802
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 86742593
diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 158893552
6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600987
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (CID 14013820) is 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is CCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OC)c1NC(C)C.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The InChIKey is SWYTXYXRGZXMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5N2O4/c1-5-26-14(24)7-9(21-6(2)3)8(13(23)25-4)11(15(18,19)20)22-10(7)12(16)17/h6,12H,5H2,1-4H3,(H,21,22).
What are the key properties of 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate has a molecular weight of 384.30 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14013820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).