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Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide

C33H28F6N4O5 — CID 158327829

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide
SMILESCCOC(=O)c1cc(C)c2cc(O)cc(C(F)(F)F)c2n1.COc1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1
InChIInChI=1S/C19H16F3N3O2.C14H12F3NO3/c1-11-7-16(18(26)24-10-12-5-3-4-6-23-12)25-17-14(11)8-13(27-2)9-15(17)19(20,21)22;1-3-21-13(20)11-4-7(2)9-5-8(19)6-10(12(9)18-11)14(15,16)17/h3-9H,10H2,1-2H3,(H,24,26);4-6,19H,3H2,1-2H3
InChIKeyGPPZKMISFSRFPJ-UHFFFAOYSA-N
MW674.60 g/mol
LogP7.34
Rot. Bonds6

About Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide

Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 158327829) has the molecular formula C33H28F6N4O5 and a molecular weight of 674.60 g/mol. Its IUPAC name is ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameEthyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID158327829
Molecular FormulaC33H28F6N4O5
Molecular Weight674.60 g/mol
Exact Mass674.20
IUPAC Nameethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide
SMILESCCOC(=O)c1cc(C)c2cc(O)cc(C(F)(F)F)c2n1.COc1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1
InChIInChI=1S/C19H16F3N3O2.C14H12F3NO3/c1-11-7-16(18(26)24-10-12-5-3-4-6-23-12)25-17-14(11)8-13(27-2)9-15(17)19(20,21)22;1-3-21-13(20)11-4-7(2)9-5-8(19)6-10(12(9)18-11)14(15,16)17/h3-9H,10H2,1-2H3,(H,24,26);4-6,19H,3H2,1-2H3
InChIKeyGPPZKMISFSRFPJ-UHFFFAOYSA-N
XLogP7.34
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.60
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide (CID 158327829) is ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide is CCOC(=O)c1cc(C)c2cc(O)cc(C(F)(F)F)c2n1.COc1cc(C(F)(F)F)c2nc(C(=O)NCc3ccccn3)cc(C)c2c1.
What is the InChIKey of Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is GPPZKMISFSRFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2.C14H12F3NO3/c1-11-7-16(18(26)24-10-12-5-3-4-6-23-12)25-17-14(11)8-13(27-2)9-15(17)19(20,21)22;1-3-21-13(20)11-4-7(2)9-5-8(19)6-10(12(9)18-11)14(15,16)17/h3-9H,10H2,1-2H3,(H,24,26);4-6,19H,3H2,1-2H3.
What are the key properties of Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide?
Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 674.60 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 6-hydroxy-4-methyl-8-(trifluoromethyl)quinoline-2-carboxylate;6-methoxy-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 158327829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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