4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C20H22F3N3O4S — CID 174518948

IUPAC4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCOC(=O)c1sc(NC2CC(CC)N(C(=O)O)c3ccc(C(F)(F)F)cc32)nc1C
InChIInChI=1S/C20H22F3N3O4S/c1-4-12-9-14(25-18-24-10(3)16(31-18)17(27)30-5-2)13-8-11(20(21,22)23)6-7-15(13)26(12)19(28)29/h6-8,12,14H,4-5,9H2,1-3H3,(H,24,25)(H,28,29)
InChIKeyZWMKIOKQOGLSTD-UHFFFAOYSA-N
MW457.47 g/mol
LogP5.47
Rot. Bonds5

About 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 174518948) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID174518948
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCOC(=O)c1sc(NC2CC(CC)N(C(=O)O)c3ccc(C(F)(F)F)cc32)nc1C
InChIInChI=1S/C20H22F3N3O4S/c1-4-12-9-14(25-18-24-10(3)16(31-18)17(27)30-5-2)13-8-11(20(21,22)23)6-7-15(13)26(12)19(28)29/h6-8,12,14H,4-5,9H2,1-3H3,(H,24,25)(H,28,29)
InChIKeyZWMKIOKQOGLSTD-UHFFFAOYSA-N
XLogP5.47
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 174518948) is 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is CCOC(=O)c1sc(NC2CC(CC)N(C(=O)O)c3ccc(C(F)(F)F)cc32)nc1C.
What is the InChIKey of 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is ZWMKIOKQOGLSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-4-12-9-14(25-18-24-10(3)16(31-18)17(27)30-5-2)13-8-11(20(21,22)23)6-7-15(13)26(12)19(28)29/h6-8,12,14H,4-5,9H2,1-3H3,(H,24,25)(H,28,29).
What are the key properties of 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 457.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 174518948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).