methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate

C18H16F6N2O2 — CID 166552654

IUPACmethyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N3CCC(C(F)(F)F)CC3)nc(C(F)(F)F)cc2c1
InChIInChI=1S/C18H16F6N2O2/c1-28-16(27)10-2-3-13-11(8-10)9-14(18(22,23)24)25-15(13)26-6-4-12(5-7-26)17(19,20)21/h2-3,8-9,12H,4-7H2,1H3
InChIKeyKONLCNYIMHDPMR-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.82
Rot. Bonds2

About methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate

methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate (PubChem CID 166552654) has the molecular formula C18H16F6N2O2 and a molecular weight of 406.33 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate
PubChem CID166552654
Molecular FormulaC18H16F6N2O2
Molecular Weight406.33 g/mol
Exact Mass406.11
IUPAC Namemethyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N3CCC(C(F)(F)F)CC3)nc(C(F)(F)F)cc2c1
InChIInChI=1S/C18H16F6N2O2/c1-28-16(27)10-2-3-13-11(8-10)9-14(18(22,23)24)25-15(13)26-6-4-12(5-7-26)17(19,20)21/h2-3,8-9,12H,4-7H2,1H3
InChIKeyKONLCNYIMHDPMR-UHFFFAOYSA-N
XLogP4.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
N-[(1S)-1-pyridin-2-ylethyl]-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxamide
CID 166552484
2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
CID 162153894
methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate
CID 71648217
methyl 3-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzoate
CID 47048188
methyl 2-(trifluoromethyl)-5H-imidazo[2,1-a]isoindole-7-carboxylate
CID 170973105
2-chloro-4-(trifluoromethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 114562711
methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate
CID 177253137
methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate
CID 59625692
3-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 163345314
dimethyl naphthalene-2,6-dicarboxylate;1,3-dimethylnaphthalene-2,6-dicarboxylic acid
CID 159775814
methyl 2-(3-carbamoylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 126806850

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate?
The IUPAC name of methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate (CID 166552654) is methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N3CCC(C(F)(F)F)CC3)nc(C(F)(F)F)cc2c1.
What is the InChIKey of methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate?
The InChIKey is KONLCNYIMHDPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O2/c1-28-16(27)10-2-3-13-11(8-10)9-14(18(22,23)24)25-15(13)26-6-4-12(5-7-26)17(19,20)21/h2-3,8-9,12H,4-7H2,1H3.
What are the key properties of methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate?
methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate has a molecular weight of 406.33 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylate is sourced from PubChem (CID 166552654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).