pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate

C26H24ClF3N2O3 — CID 71502999

IUPACpyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2cccnc2)C(c2cccc(C(F)(F)F)c2Cl)C2=C(CCC(C)(C)C2=O)N1
InChIInChI=1S/C26H24ClF3N2O3/c1-14-19(24(34)35-13-15-6-5-11-31-12-15)20(16-7-4-8-17(22(16)27)26(28,29)30)21-18(32-14)9-10-25(2,3)23(21)33/h4-8,11-12,20,32H,9-10,13H2,1-3H3
InChIKeyCOTUONGEKYOBTQ-UHFFFAOYSA-N
MW504.94 g/mol
LogP6.10
Rot. Bonds4

About pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate

pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 71502999) has the molecular formula C26H24ClF3N2O3 and a molecular weight of 504.94 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID71502999
Molecular FormulaC26H24ClF3N2O3
Molecular Weight504.94 g/mol
Exact Mass504.14
IUPAC Namepyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2cccnc2)C(c2cccc(C(F)(F)F)c2Cl)C2=C(CCC(C)(C)C2=O)N1
InChIInChI=1S/C26H24ClF3N2O3/c1-14-19(24(34)35-13-15-6-5-11-31-12-15)20(16-7-4-8-17(22(16)27)26(28,29)30)21-18(32-14)9-10-25(2,3)23(21)33/h4-8,11-12,20,32H,9-10,13H2,1-3H3
InChIKeyCOTUONGEKYOBTQ-UHFFFAOYSA-N
XLogP6.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846279
benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3106002
ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 10993226
methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 101090388
methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846111
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
propyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989534
ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 139084878
methyl 2,6,6-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11823986
(4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7414226
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
ethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3106017

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (CID 71502999) is pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCc2cccnc2)C(c2cccc(C(F)(F)F)c2Cl)C2=C(CCC(C)(C)C2=O)N1.
What is the InChIKey of pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is COTUONGEKYOBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O3/c1-14-19(24(34)35-13-15-6-5-11-31-12-15)20(16-7-4-8-17(22(16)27)26(28,29)30)21-18(32-14)9-10-25(2,3)23(21)33/h4-8,11-12,20,32H,9-10,13H2,1-3H3.
What are the key properties of pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 504.94 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 71502999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).