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

C22H18F3N3O3 — CID 68760514

IUPAC4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(-c3ccc(OC(F)C(F)F)cn3)cc2)c2ccccc21
InChIInChI=1S/C22H18F3N3O3/c23-20(24)21(25)31-16-9-10-17(26-13-16)14-5-7-15(8-6-14)27-11-12-28(22(29)30)19-4-2-1-3-18(19)27/h1-10,13,20-21H,11-12H2,(H,29,30)
InChIKeyVIPQDAIPJRMHPH-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.32
Rot. Bonds5

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

4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 68760514) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID68760514
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(-c3ccc(OC(F)C(F)F)cn3)cc2)c2ccccc21
InChIInChI=1S/C22H18F3N3O3/c23-20(24)21(25)31-16-9-10-17(26-13-16)14-5-7-15(8-6-14)27-11-12-28(22(29)30)19-4-2-1-3-18(19)27/h1-10,13,20-21H,11-12H2,(H,29,30)
InChIKeyVIPQDAIPJRMHPH-UHFFFAOYSA-N
XLogP5.32
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of 4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 68760514) is 4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is O=C(O)N1CCN(c2ccc(-c3ccc(OC(F)C(F)F)cn3)cc2)c2ccccc21.
What is the InChIKey of 4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is VIPQDAIPJRMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-20(24)21(25)31-16-9-10-17(26-13-16)14-5-7-15(8-6-14)27-11-12-28(22(29)30)19-4-2-1-3-18(19)27/h1-10,13,20-21H,11-12H2,(H,29,30).
What are the key properties of 4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 429.40 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(1,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 68760514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).