4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid

C22H18F3N3O3 — CID 67994383

IUPAC4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(-c3ccc(OCC(F)(F)F)cn3)cc2)c2ccccc21
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)14-31-17-9-10-18(26-13-17)15-5-7-16(8-6-15)27-11-12-28(21(29)30)20-4-2-1-3-19(20)27/h1-10,13H,11-12,14H2,(H,29,30)
InChIKeyNMZBIKQKIRFHJX-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.33
Rot. Bonds4

About 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid

4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 67994383) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID67994383
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(-c3ccc(OCC(F)(F)F)cn3)cc2)c2ccccc21
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)14-31-17-9-10-18(26-13-17)15-5-7-16(8-6-15)27-11-12-28(21(29)30)20-4-2-1-3-19(20)27/h1-10,13H,11-12,14H2,(H,29,30)
InChIKeyNMZBIKQKIRFHJX-UHFFFAOYSA-N
XLogP5.33
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 67994383) is 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is O=C(O)N1CCN(c2ccc(-c3ccc(OCC(F)(F)F)cn3)cc2)c2ccccc21.
What is the InChIKey of 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is NMZBIKQKIRFHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)14-31-17-9-10-18(26-13-17)15-5-7-16(8-6-15)27-11-12-28(21(29)30)20-4-2-1-3-19(20)27/h1-10,13H,11-12,14H2,(H,29,30).
What are the key properties of 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 429.40 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 67994383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).