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

C17H16F3NO5 — CID 54207053

IUPAC5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H16F3NO5/c1-8-12(15(22)23)14(13(9(2)21-8)16(24)25-3)10-5-4-6-11(7-10)26-17(18,19)20/h4-7,12,14H,1-3H3,(H,22,23)
InChIKeyPTFLAHRUESIBAW-UHFFFAOYSA-N
MW371.31 g/mol
LogP3.29
Rot. Bonds4

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

5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54207053) has the molecular formula C17H16F3NO5 and a molecular weight of 371.31 g/mol. Its IUPAC name is 5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54207053
Molecular FormulaC17H16F3NO5
Molecular Weight371.31 g/mol
Exact Mass371.10
IUPAC Name5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H16F3NO5/c1-8-12(15(22)23)14(13(9(2)21-8)16(24)25-3)10-5-4-6-11(7-10)26-17(18,19)20/h4-7,12,14H,1-3H3,(H,22,23)
InChIKeyPTFLAHRUESIBAW-UHFFFAOYSA-N
XLogP3.29
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid (CID 54207053) is 5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is PTFLAHRUESIBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO5/c1-8-12(15(22)23)14(13(9(2)21-8)16(24)25-3)10-5-4-6-11(7-10)26-17(18,19)20/h4-7,12,14H,1-3H3,(H,22,23).
What are the key properties of 5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid?
5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 371.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54207053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).