4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate

C17H15ClF3N2O2- — CID 149159741

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCC1(C(=O)[O-])C(c2ccc(F)cc2Cl)C(C#N)=C(C)NC1C(F)F
InChIInChI=1S/C17H16ClF3N2O2/c1-3-17(16(24)25)13(10-5-4-9(19)6-12(10)18)11(7-22)8(2)23-14(17)15(20)21/h4-6,13-15,23H,3H2,1-2H3,(H,24,25)/p-1
InChIKeyLTRYEXSLLRJOLZ-UHFFFAOYSA-M
MW371.77 g/mol
LogP2.74
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate

4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 149159741) has the molecular formula C17H15ClF3N2O2- and a molecular weight of 371.77 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID149159741
Molecular FormulaC17H15ClF3N2O2-
Molecular Weight371.77 g/mol
Exact Mass371.08
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCC1(C(=O)[O-])C(c2ccc(F)cc2Cl)C(C#N)=C(C)NC1C(F)F
InChIInChI=1S/C17H16ClF3N2O2/c1-3-17(16(24)25)13(10-5-4-9(19)6-12(10)18)11(7-22)8(2)23-14(17)15(20)21/h4-6,13-15,23H,3H2,1-2H3,(H,24,25)/p-1
InChIKeyLTRYEXSLLRJOLZ-UHFFFAOYSA-M
XLogP2.74
TPSA75.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate (CID 149159741) is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate is CCC1(C(=O)[O-])C(c2ccc(F)cc2Cl)C(C#N)=C(C)NC1C(F)F.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is LTRYEXSLLRJOLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClF3N2O2/c1-3-17(16(24)25)13(10-5-4-9(19)6-12(10)18)11(7-22)8(2)23-14(17)15(20)21/h4-6,13-15,23H,3H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate?
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 371.77 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 149159741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).