diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

C16H16ClF5N2O4 — CID 151089233

IUPACdiethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(Cl)nc(C(F)(F)F)c(C(=O)OCC)c1N(C(F)F)C1CC1
InChIInChI=1S/C16H16ClF5N2O4/c1-3-27-13(25)8-10(24(15(18)19)7-5-6-7)9(14(26)28-4-2)12(17)23-11(8)16(20,21)22/h7,15H,3-6H2,1-2H3
InChIKeyMLTVBQIZIBIHLI-UHFFFAOYSA-N
MW430.76 g/mol
LogP4.30
Rot. Bonds7

About diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (PubChem CID 151089233) has the molecular formula C16H16ClF5N2O4 and a molecular weight of 430.76 g/mol. Its IUPAC name is diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
PubChem CID151089233
Molecular FormulaC16H16ClF5N2O4
Molecular Weight430.76 g/mol
Exact Mass430.07
IUPAC Namediethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(Cl)nc(C(F)(F)F)c(C(=O)OCC)c1N(C(F)F)C1CC1
InChIInChI=1S/C16H16ClF5N2O4/c1-3-27-13(25)8-10(24(15(18)19)7-5-6-7)9(14(26)28-4-2)12(17)23-11(8)16(20,21)22/h7,15H,3-6H2,1-2H3
InChIKeyMLTVBQIZIBIHLI-UHFFFAOYSA-N
XLogP4.30
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.76
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134673829
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 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013802
ethyl 2-chloro-4-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134684738
5-O-ethyl 3-O-methyl 4-(azetidin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013827
ethyl 2,6-dichloro-5-fluoro-4-methylpyridine-3-carboxylate
CID 23364517
ethyl 3-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134664378
5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013828
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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (CID 151089233) is diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is CCOC(=O)c1c(Cl)nc(C(F)(F)F)c(C(=O)OCC)c1N(C(F)F)C1CC1.
What is the InChIKey of diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The InChIKey is MLTVBQIZIBIHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF5N2O4/c1-3-27-13(25)8-10(24(15(18)19)7-5-6-7)9(14(26)28-4-2)12(17)23-11(8)16(20,21)22/h7,15H,3-6H2,1-2H3.
What are the key properties of diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate has a molecular weight of 430.76 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 151089233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).