5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C17H16F3NO4 — CID 10450836

IUPAC5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO4/c1-8-12(15(22)23)14(13(9(2)21-8)16(24)25-3)10-6-4-5-7-11(10)17(18,19)20/h4-7,14,21H,1-3H3,(H,22,23)
InChIKeyPWJWRLAXTHBMSR-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.20
Rot. Bonds3

About 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 10450836) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID10450836
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO4/c1-8-12(15(22)23)14(13(9(2)21-8)16(24)25-3)10-6-4-5-7-11(10)17(18,19)20/h4-7,14,21H,1-3H3,(H,22,23)
InChIKeyPWJWRLAXTHBMSR-UHFFFAOYSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 10450836) is 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is PWJWRLAXTHBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-8-12(15(22)23)14(13(9(2)21-8)16(24)25-3)10-6-4-5-7-11(10)17(18,19)20/h4-7,14,21H,1-3H3,(H,22,23).
What are the key properties of 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 355.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 10450836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).