2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid

C19H17F3N2O3 — CID 169199864

IUPAC2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)14-6-4-11(5-7-14)15-3-1-2-12-8-13(9-23-17(12)15)18(27)24-10-16(25)26/h1-4,8-9,14H,5-7,10H2,(H,24,27)(H,25,26)
InChIKeyNUUXEDWURUDZOT-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.80
Rot. Bonds4

About 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid

2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid (PubChem CID 169199864) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid
PubChem CID169199864
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)14-6-4-11(5-7-14)15-3-1-2-12-8-13(9-23-17(12)15)18(27)24-10-16(25)26/h1-4,8-9,14H,5-7,10H2,(H,24,27)(H,25,26)
InChIKeyNUUXEDWURUDZOT-UHFFFAOYSA-N
XLogP3.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid (CID 169199864) is 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1cnc2c(C3=CCC(C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid?
The InChIKey is NUUXEDWURUDZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)14-6-4-11(5-7-14)15-3-1-2-12-8-13(9-23-17(12)15)18(27)24-10-16(25)26/h1-4,8-9,14H,5-7,10H2,(H,24,27)(H,25,26).
What are the key properties of 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid?
2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid has a molecular weight of 378.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 169199864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).