cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate

C22H26F3NO3 — CID 6621540

IUPACcyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C22H26F3NO3/c1-14-20(21(28)29-15-9-5-3-2-4-6-10-15)17(13-19(27)26-14)16-11-7-8-12-18(16)22(23,24)25/h7-8,11-12,15,17H,2-6,9-10,13H2,1H3,(H,26,27)
InChIKeyHEIHDXPRKBFQQQ-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.24
Rot. Bonds3

About cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate

cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 6621540) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namecyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID6621540
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Namecyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)C(c2ccccc2C(F)(F)F)CC(=O)N1
InChIInChI=1S/C22H26F3NO3/c1-14-20(21(28)29-15-9-5-3-2-4-6-10-15)17(13-19(27)26-14)16-11-7-8-12-18(16)22(23,24)25/h7-8,11-12,15,17H,2-6,9-10,13H2,1H3,(H,26,27)
InChIKeyHEIHDXPRKBFQQQ-UHFFFAOYSA-N
XLogP5.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(2-(trifluoromethyl)phenyl)-3,5-pyridinedicarboxylate
CID 3040958
ST061321
CID 2864982
1,4-Dihydro-2,6-dimethyl-4-(2-(trifluoromethyl)phenyl)-3,5-pyridinedicarboxylic acid diethyl ester
CID 168089
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334389
ethyl 3-carbamoyl-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 659057
ST013406
CID 2727783
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-5-oxo-4-(2-(trifluoromethyl)phenyl)-2,7,7-trimethyl-, ethyl ester
CID 3060361
5-O-butyl 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 9978970
3-O-methyl 5-O-octyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10004782
8-[5-Methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium
CID 10052526
3-O-methyl 5-O-octadecyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10348721
5-O-decyl 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10368534

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate (CID 6621540) is cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OC2CCCCCCC2)C(c2ccccc2C(F)(F)F)CC(=O)N1.
What is the InChIKey of cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is HEIHDXPRKBFQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-14-20(21(28)29-15-9-5-3-2-4-6-10-15)17(13-19(27)26-14)16-11-7-8-12-18(16)22(23,24)25/h7-8,11-12,15,17H,2-6,9-10,13H2,1H3,(H,26,27).
What are the key properties of cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate?
cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 6621540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).