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

C16H14F3NO6 — CID 23182937

IUPAC[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
SMILESCC1=C(OC(=O)O)C(c2ccccc2C(F)(F)F)C(OC(=O)O)=C(C)N1
InChIInChI=1S/C16H14F3NO6/c1-7-12(25-14(21)22)11(13(8(2)20-7)26-15(23)24)9-5-3-4-6-10(9)16(17,18)19/h3-6,11,20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyVYNCBMIQEYFDHO-UHFFFAOYSA-N
MW373.28 g/mol
LogP4.24
Rot. Bonds3

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

[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate (PubChem CID 23182937) has the molecular formula C16H14F3NO6 and a molecular weight of 373.28 g/mol. Its IUPAC name is [5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
PubChem CID23182937
Molecular FormulaC16H14F3NO6
Molecular Weight373.28 g/mol
Exact Mass373.08
IUPAC Name[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
SMILESCC1=C(OC(=O)O)C(c2ccccc2C(F)(F)F)C(OC(=O)O)=C(C)N1
InChIInChI=1S/C16H14F3NO6/c1-7-12(25-14(21)22)11(13(8(2)20-7)26-15(23)24)9-5-3-4-6-10(9)16(17,18)19/h3-6,11,20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyVYNCBMIQEYFDHO-UHFFFAOYSA-N
XLogP4.24
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[5-benzoyl-2-methyl-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 70571986
2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate
CID 70598897
[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70471553
[5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 70449561
[3-ethoxycarbonyloxy-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6-dihydro-1H-1,6-naphthyridin-8-yl] ethyl carbonate
CID 70474386
ethyl [2-methyl-5-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridin-3-yl] carbonate
CID 70382390
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 21442898
(4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 163116856
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154243496
2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 160968612
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663

Frequently Asked Questions

What is the IUPAC name of [5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
The IUPAC name of [5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate (CID 23182937) is [5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate is CC1=C(OC(=O)O)C(c2ccccc2C(F)(F)F)C(OC(=O)O)=C(C)N1.
What is the InChIKey of [5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
The InChIKey is VYNCBMIQEYFDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO6/c1-7-12(25-14(21)22)11(13(8(2)20-7)26-15(23)24)9-5-3-4-6-10(9)16(17,18)19/h3-6,11,20H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of [5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate?
[5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate has a molecular weight of 373.28 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 23182937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).