[5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate

C23H20F3NO7 — CID 70449561

IUPAC[5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
SMILESCC1=C(OC(=O)O)C(c2ccccc2OCc2cccc(C(F)(F)F)c2)C(OC(=O)O)=C(C)N1
InChIInChI=1S/C23H20F3NO7/c1-12-19(33-21(28)29)18(20(13(2)27-12)34-22(30)31)16-8-3-4-9-17(16)32-11-14-6-5-7-15(10-14)23(24,25)26/h3-10,18,27H,11H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZEDLVGLXSALUNZ-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.82
Rot. Bonds6

About [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate

[5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate (PubChem CID 70449561) has the molecular formula C23H20F3NO7 and a molecular weight of 479.41 g/mol. Its IUPAC name is [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
PubChem CID70449561
Molecular FormulaC23H20F3NO7
Molecular Weight479.41 g/mol
Exact Mass479.12
IUPAC Name[5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
SMILESCC1=C(OC(=O)O)C(c2ccccc2OCc2cccc(C(F)(F)F)c2)C(OC(=O)O)=C(C)N1
InChIInChI=1S/C23H20F3NO7/c1-12-19(33-21(28)29)18(20(13(2)27-12)34-22(30)31)16-8-3-4-9-17(16)32-11-14-6-5-7-15(10-14)23(24,25)26/h3-10,18,27H,11H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyZEDLVGLXSALUNZ-UHFFFAOYSA-N
XLogP5.82
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 23182937
[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70411433
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 43147467
ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate
CID 70411252
2-methyl-6-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 43437992
2-methyl-3-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 43437803
[5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70411762
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150053756
[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70411917
5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70380485
1-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanol
CID 43503898

Frequently Asked Questions

What is the IUPAC name of [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
The IUPAC name of [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate (CID 70449561) is [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate is CC1=C(OC(=O)O)C(c2ccccc2OCc2cccc(C(F)(F)F)c2)C(OC(=O)O)=C(C)N1.
What is the InChIKey of [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
The InChIKey is ZEDLVGLXSALUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO7/c1-12-19(33-21(28)29)18(20(13(2)27-12)34-22(30)31)16-8-3-4-9-17(16)32-11-14-6-5-7-15(10-14)23(24,25)26/h3-10,18,27H,11H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
[5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate has a molecular weight of 479.41 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70449561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).