4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid

C19H12ClF3N2O4 — CID 44543792

IUPAC4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C([N+](=O)[O-])=C(c2c(F)cc(F)cc2F)N1
InChIInChI=1S/C19H12ClF3N2O4/c1-8-14(19(26)27)15(9-3-2-4-10(20)5-9)18(25(28)29)17(24-8)16-12(22)6-11(21)7-13(16)23/h2-7,15,24H,1H3,(H,26,27)
InChIKeyLIMFPGCLPKTAAN-UHFFFAOYSA-N
MW424.76 g/mol
LogP4.45
Rot. Bonds4

About 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 44543792) has the molecular formula C19H12ClF3N2O4 and a molecular weight of 424.76 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID44543792
Molecular FormulaC19H12ClF3N2O4
Molecular Weight424.76 g/mol
Exact Mass424.04
IUPAC Name4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C([N+](=O)[O-])=C(c2c(F)cc(F)cc2F)N1
InChIInChI=1S/C19H12ClF3N2O4/c1-8-14(19(26)27)15(9-3-2-4-10(20)5-9)18(25(28)29)17(24-8)16-12(22)6-11(21)7-13(16)23/h2-7,15,24H,1H3,(H,26,27)
InChIKeyLIMFPGCLPKTAAN-UHFFFAOYSA-N
XLogP4.45
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 44543790
4-(2-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 44543791
4-(3-chlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 18318293
4-(3-chlorophenyl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856729
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345
4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 19796507
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
4-(3-chlorophenyl)-2,6-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 18318320
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 23366792
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 44543792) is 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C([N+](=O)[O-])=C(c2c(F)cc(F)cc2F)N1.
What is the InChIKey of 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is LIMFPGCLPKTAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O4/c1-8-14(19(26)27)15(9-3-2-4-10(20)5-9)18(25(28)29)17(24-8)16-12(22)6-11(21)7-13(16)23/h2-7,15,24H,1H3,(H,26,27).
What are the key properties of 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid?
4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 424.76 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-methyl-5-nitro-6-(2,4,6-trifluorophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 44543792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).