methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate

C18H13F3N2O3 — CID 156565059

IUPACmethyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C18H13F3N2O3/c1-25-17(24)12-2-7-15-11(10-12)8-9-22-16(15)23-13-3-5-14(6-4-13)26-18(19,20)21/h2-10H,1H3,(H,22,23)
InChIKeyCTBIXJSJEGMIHP-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.66
Rot. Bonds4

About methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate

methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate (PubChem CID 156565059) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
PubChem CID156565059
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Namemethyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C18H13F3N2O3/c1-25-17(24)12-2-7-15-11(10-12)8-9-22-16(15)23-13-3-5-14(6-4-13)26-18(19,20)21/h2-10H,1H3,(H,22,23)
InChIKeyCTBIXJSJEGMIHP-UHFFFAOYSA-N
XLogP4.66
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-anilinoisoquinoline-6-carboxylic acid
CID 82571407
N-(3-methoxypropyl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 71001471
methyl 1-bromoisoquinoline-6-carboxylate
CID 82571453
methyl 7-(trifluoromethoxy)quinoline-4-carboxylate
CID 53418982
bis(1-iodoisoquinoline);methane;2,2,2-trifluoroacetic acid;4-(trifluoromethoxy)aniline;bis(N-[4-(trifluoromethoxy)phenyl]isoquinolin-1-amine);hydrochloride
CID 158940239
N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 141380017
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine
CID 106542706
4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde
CID 126745164
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
1,3-dimethylcyclohexane;methyl 2-[4-(trifluoromethoxy)anilino]-3H-benzimidazole-5-carboxylate
CID 144901716
dimethyl 2-[[2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 16955297

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate (CID 156565059) is methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)nccc2c1.
What is the InChIKey of methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate?
The InChIKey is CTBIXJSJEGMIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-25-17(24)12-2-7-15-11(10-12)8-9-22-16(15)23-13-3-5-14(6-4-13)26-18(19,20)21/h2-10H,1H3,(H,22,23).
What are the key properties of methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate?
methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate has a molecular weight of 362.31 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(trifluoromethoxy)anilino]isoquinoline-6-carboxylate is sourced from PubChem (CID 156565059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).