4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

C19H18ClF4NO4 — CID 70040780

IUPAC4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)ccc(Cl)c2C(F)(F)F)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C19H18ClF4NO4/c1-7(2)29-18(28)13-9(4)25-8(3)12(17(26)27)15(13)14-11(21)6-5-10(20)16(14)19(22,23)24/h5-7,15,25H,1-4H3,(H,26,27)
InChIKeyKVTAOOBISSSXCM-UHFFFAOYSA-N
MW435.80 g/mol
LogP4.77
Rot. Bonds4

About 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70040780) has the molecular formula C19H18ClF4NO4 and a molecular weight of 435.80 g/mol. Its IUPAC name is 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70040780
Molecular FormulaC19H18ClF4NO4
Molecular Weight435.80 g/mol
Exact Mass435.09
IUPAC Name4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)ccc(Cl)c2C(F)(F)F)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C19H18ClF4NO4/c1-7(2)29-18(28)13-9(4)25-8(3)12(17(26)27)15(13)14-11(21)6-5-10(20)16(14)19(22,23)24/h5-7,15,25H,1-4H3,(H,26,27)
InChIKeyKVTAOOBISSSXCM-UHFFFAOYSA-N
XLogP4.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.80
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-methyl 5-O-propan-2-yl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-(pyrimidin-2-yloxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 154133076
5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88663580
3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70040817
4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70040222
propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1233657
2-(fluoromethyl)-4-[6-fluoro-3-nitro-2-(trifluoromethyl)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70042936
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595
5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88664111
propan-2-yl (4R)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7832282
5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88664584
dipropan-2-yl 4-(4-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34314939

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 70040780) is 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2c(F)ccc(Cl)c2C(F)(F)F)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is KVTAOOBISSSXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4NO4/c1-7(2)29-18(28)13-9(4)25-8(3)12(17(26)27)15(13)14-11(21)6-5-10(20)16(14)19(22,23)24/h5-7,15,25H,1-4H3,(H,26,27).
What are the key properties of 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 435.80 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70040780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).