3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid

C19H16F3N3O4 — CID 101059056

IUPAC3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid
SMILESCOc1ccc(CNc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1OC
InChIInChI=1S/C19H16F3N3O4/c1-28-14-6-3-10(7-15(14)29-2)9-23-17-16(18(26)27)24-13-8-11(19(20,21)22)4-5-12(13)25-17/h3-8H,9H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyJBQKVGMPGLYRRM-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.98
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid

3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid (PubChem CID 101059056) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid
PubChem CID101059056
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid
SMILESCOc1ccc(CNc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1OC
InChIInChI=1S/C19H16F3N3O4/c1-28-14-6-3-10(7-15(14)29-2)9-23-17-16(18(26)27)24-13-8-11(19(20,21)22)4-5-12(13)25-17/h3-8H,9H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyJBQKVGMPGLYRRM-UHFFFAOYSA-N
XLogP3.98
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-(trifluoromethyl)-3-[(3,4,5-trimethoxyphenyl)methylamino]quinoxaline-2-carboxylate
CID 101059049
ethyl 3-[(4-ethoxy-3-methoxyphenyl)methylamino]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886332
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
N-[2-methoxy-5-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]acetamide
CID 133400854
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 16526066
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 138550874
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 65173485
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673106

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid (CID 101059056) is 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid is COc1ccc(CNc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid?
The InChIKey is JBQKVGMPGLYRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-28-14-6-3-10(7-15(14)29-2)9-23-17-16(18(26)27)24-13-8-11(19(20,21)22)4-5-12(13)25-17/h3-8H,9H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid?
3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid has a molecular weight of 407.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)quinoxaline-2-carboxylic acid is sourced from PubChem (CID 101059056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).