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

C27H22F3N3O4 — CID 70633670

IUPAC5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(C(F)(F)F)c2)C(C(=O)OC(c2cccnc2)c2cccnc2)=C(C)N1
InChIInChI=1S/C27H22F3N3O4/c1-15-21(25(34)35)23(17-6-3-9-20(12-17)27(28,29)30)22(16(2)33-15)26(36)37-24(18-7-4-10-31-13-18)19-8-5-11-32-14-19/h3-14,23-24,33H,1-2H3,(H,34,35)
InChIKeyYIHXIJSLTDIWOS-UHFFFAOYSA-N
MW509.48 g/mol
LogP5.15
Rot. Bonds6

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

5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70633670) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70633670
Molecular FormulaC27H22F3N3O4
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Name5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(C(F)(F)F)c2)C(C(=O)OC(c2cccnc2)c2cccnc2)=C(C)N1
InChIInChI=1S/C27H22F3N3O4/c1-15-21(25(34)35)23(17-6-3-9-20(12-17)27(28,29)30)22(16(2)33-15)26(36)37-24(18-7-4-10-31-13-18)19-8-5-11-32-14-19/h3-14,23-24,33H,1-2H3,(H,34,35)
InChIKeyYIHXIJSLTDIWOS-UHFFFAOYSA-N
XLogP5.15
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 70633670) is 5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(C(F)(F)F)c2)C(C(=O)OC(c2cccnc2)c2cccnc2)=C(C)N1.
What is the InChIKey of 5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is YIHXIJSLTDIWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-15-21(25(34)35)23(17-6-3-9-20(12-17)27(28,29)30)22(16(2)33-15)26(36)37-24(18-7-4-10-31-13-18)19-8-5-11-32-14-19/h3-14,23-24,33H,1-2H3,(H,34,35).
What are the key properties of 5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 509.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dipyridin-3-ylmethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70633670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).