5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid

C18H18F3NO5 — CID 54326465

IUPAC5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H18F3NO5/c1-4-26-17(25)14-10(3)22-9(2)13(16(23)24)15(14)11-6-5-7-12(8-11)27-18(19,20)21/h5-8,13,15H,4H2,1-3H3,(H,23,24)
InChIKeySVHFEGXMGNMSTN-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.68
Rot. Bonds5

About 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid

5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54326465) has the molecular formula C18H18F3NO5 and a molecular weight of 385.34 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54326465
Molecular FormulaC18H18F3NO5
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC Name5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H18F3NO5/c1-4-26-17(25)14-10(3)22-9(2)13(16(23)24)15(14)11-6-5-7-12(8-11)27-18(19,20)21/h5-8,13,15H,4H2,1-3H3,(H,23,24)
InChIKeySVHFEGXMGNMSTN-UHFFFAOYSA-N
XLogP3.68
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 737072
Diethyl 4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982665
3-O-methyl 5-O-(2-methylpropyl) 4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334390
5-O-tert-butyl 3-O-methyl 4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46913884
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(4-(difluoromethoxy)phenyl)-2,6-dimethyl-, dimethyl ester
CID 3069482
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(difluoromethoxy)phenyl)-2,6-dimethyl-, dipropyl ester
CID 3066561
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(difluoromethoxy)phenyl)-2,6-dimethyl-, bis(2-methylpropyl) ester
CID 3066562
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(difluoromethoxy)phenyl)-2,6-dimethyl-, diethyl ester
CID 3069481
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(4-(difluoromethoxy)phenyl)-2,6-dimethyl-, diethyl ester
CID 3069483
Bis(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 53927195
Dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54485737
Diethyl 4-(3-(difluoromethoxy)PH)-2,6-dimethyl-1,4-2H-3,5-pyridinedicarboxylate
CID 4341269

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid (CID 54326465) is 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is SVHFEGXMGNMSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5/c1-4-26-17(25)14-10(3)22-9(2)13(16(23)24)15(14)11-6-5-7-12(8-11)27-18(19,20)21/h5-8,13,15H,4H2,1-3H3,(H,23,24).
What are the key properties of 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 385.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54326465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).