methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate

C18H17F3N2O3 — CID 57119185

IUPACmethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2C=NCC(=O)C2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O3/c1-9-14(17(25)26-2)15(16-12(23-9)7-22-8-13(16)24)10-5-3-4-6-11(10)18(19,20)21/h3-7,12,14-16H,8H2,1-2H3
InChIKeyMKBWJRBDELDMQZ-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.69
Rot. Bonds2

About methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate

methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate (PubChem CID 57119185) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate
PubChem CID57119185
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Namemethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2C=NCC(=O)C2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H17F3N2O3/c1-9-14(17(25)26-2)15(16-12(23-9)7-22-8-13(16)24)10-5-3-4-6-11(10)18(19,20)21/h3-7,12,14-16H,8H2,1-2H3
InChIKeyMKBWJRBDELDMQZ-UHFFFAOYSA-N
XLogP2.69
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate
CID 57249767
methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate
CID 96581599
methyl (3R,5R)-5-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 99942672
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
methyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-[2-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139085136
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57098445
dimethyl (2R,3S,4R)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3,5-dicarboxylate
CID 13313713
2,2-diethyl-3-[2-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81415107
ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
methyl 2,6-dimethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 21442898
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate (CID 57119185) is methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate is COC(=O)C1C(C)=NC2C=NCC(=O)C2C1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate?
The InChIKey is MKBWJRBDELDMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-9-14(17(25)26-2)15(16-12(23-9)7-22-8-13(16)24)10-5-3-4-6-11(10)18(19,20)21/h3-7,12,14-16H,8H2,1-2H3.
What are the key properties of methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate?
methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,4a,6,8a-tetrahydro-3H-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 57119185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).