methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid

C58H48F9N5O8 — CID 160738411

IUPACmethyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid
SMILESCC(C)N.CC(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.COC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C20H17F3N2O2.C18H12F3NO3.C17H10F3NO3.C3H9N/c1-12(2)25-18(26)14-3-8-17-13(11-14)9-10-24-19(17)27-16-6-4-15(5-7-16)20(21,22)23;1-24-17(23)12-2-7-15-11(10-12)8-9-22-16(15)25-14-5-3-13(4-6-14)18(19,20)21;18-17(19,20)12-2-4-13(5-3-12)24-15-14-6-1-11(16(22)23)9-10(14)7-8-21-15;1-3(2)4/h3-12H,1-2H3,(H,25,26);2-10H,1H3;1-9H,(H,22,23);3H,4H2,1-2H3
InChIKeyRVGFISPQSUBYGK-UHFFFAOYSA-N
MW1114.03 g/mol
LogP15.11
Rot. Bonds10

About methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid

methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid (PubChem CID 160738411) has the molecular formula C58H48F9N5O8 and a molecular weight of 1114.03 g/mol. Its IUPAC name is methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Namemethyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid
PubChem CID160738411
Molecular FormulaC58H48F9N5O8
Molecular Weight1114.03 g/mol
Exact Mass1113.34
IUPAC Namemethyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid
SMILESCC(C)N.CC(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.COC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C20H17F3N2O2.C18H12F3NO3.C17H10F3NO3.C3H9N/c1-12(2)25-18(26)14-3-8-17-13(11-14)9-10-24-19(17)27-16-6-4-15(5-7-16)20(21,22)23;1-24-17(23)12-2-7-15-11(10-12)8-9-22-16(15)25-14-5-3-13(4-6-14)18(19,20)21;18-17(19,20)12-2-4-13(5-3-12)24-15-14-6-1-11(16(22)23)9-10(14)7-8-21-15;1-3(2)4/h3-12H,1-2H3,(H,25,26);2-10H,1H3;1-9H,(H,22,23);3H,4H2,1-2H3
InChIKeyRVGFISPQSUBYGK-UHFFFAOYSA-N
XLogP15.11
TPSA185.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.03
LogP ≤ 515.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid with MolForge

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Related Compounds

4-(2-{[7-(5-Phenyl-pyridin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 44352316
N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
CID 44536223
N-[(3-fluoro-4-methoxyphenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
CID 56672407
N-isopropyl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214211
N-[(2R)-1-hydroxypropan-2-yl]-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide
CID 155214266
US9828369, Example 6
CID 118916611
US11116760, Example 306
CID 146615250
3-[2-[2-[(4-Fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 10348568
methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[5-(trifluoromethyl)pyridin-2-yl]oxybenzoyl]amino]propanoate
CID 11180979
2,6-dimethyl-N-[(3S)-3-[4-[(R)-(6-methylpyridin-2-yl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11181187
2,6-Dimethyl-N-(3-{4-[(6-methyl-pyridin-2-yloxy)-(4-trifluoromethyl-phenyl)-methyl]-piperidin-1-yl}-butyl)-4-pyridin-4-yl-benzamide
CID 11215803
2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11331101

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid?
The IUPAC name of methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid (CID 160738411) is methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid.
What is the SMILES notation for methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid?
The canonical SMILES for methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid is CC(C)N.CC(C)NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.COC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)nccc2c1.
What is the InChIKey of methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid?
The InChIKey is RVGFISPQSUBYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2.C18H12F3NO3.C17H10F3NO3.C3H9N/c1-12(2)25-18(26)14-3-8-17-13(11-14)9-10-24-19(17)27-16-6-4-15(5-7-16)20(21,22)23;1-24-17(23)12-2-7-15-11(10-12)8-9-22-16(15)25-14-5-3-13(4-6-14)18(19,20)21;18-17(19,20)12-2-4-13(5-3-12)24-15-14-6-1-11(16(22)23)9-10(14)7-8-21-15;1-3(2)4/h3-12H,1-2H3,(H,25,26);2-10H,1H3;1-9H,(H,22,23);3H,4H2,1-2H3.
What are the key properties of methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid?
methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid has a molecular weight of 1114.03 g/mol, XLogP of 15.11, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylate;propan-2-amine;N-propan-2-yl-1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxamide;1-[4-(trifluoromethyl)phenoxy]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 160738411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).