2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid

C19H14F6N2O3 — CID 76901234

IUPAC2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)c(C(F)(F)F)cc1C(=O)Nc1ccc2c(n1)CCCC2
InChIInChI=1S/C19H14F6N2O3/c20-18(21,22)12-7-10(11(17(29)30)8-13(12)19(23,24)25)16(28)27-15-6-5-9-3-1-2-4-14(9)26-15/h5-8H,1-4H2,(H,29,30)(H,26,27,28)
InChIKeyACNDUARZMLLJJW-UHFFFAOYSA-N
MW432.32 g/mol
LogP4.95
Rot. Bonds3

About 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid

2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid (PubChem CID 76901234) has the molecular formula C19H14F6N2O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid
PubChem CID76901234
Molecular FormulaC19H14F6N2O3
Molecular Weight432.32 g/mol
Exact Mass432.09
IUPAC Name2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)c(C(F)(F)F)cc1C(=O)Nc1ccc2c(n1)CCCC2
InChIInChI=1S/C19H14F6N2O3/c20-18(21,22)12-7-10(11(17(29)30)8-13(12)19(23,24)25)16(28)27-15-6-5-9-3-1-2-4-14(9)26-15/h5-8H,1-4H2,(H,29,30)(H,26,27,28)
InChIKeyACNDUARZMLLJJW-UHFFFAOYSA-N
XLogP4.95
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid (CID 76901234) is 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)c(C(F)(F)F)cc1C(=O)Nc1ccc2c(n1)CCCC2.
What is the InChIKey of 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid?
The InChIKey is ACNDUARZMLLJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O3/c20-18(21,22)12-7-10(11(17(29)30)8-13(12)19(23,24)25)16(28)27-15-6-5-9-3-1-2-4-14(9)26-15/h5-8H,1-4H2,(H,29,30)(H,26,27,28).
What are the key properties of 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid?
2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid has a molecular weight of 432.32 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 76901234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).