2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid

C20H15F4N3O2 — CID 70654355

IUPAC2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCC3C(F)(F)F)nc2c1
InChIInChI=1S/C20H15F4N3O2/c21-13-6-3-11(4-7-13)17-18(27-9-1-2-16(27)20(22,23)24)26-15-10-12(19(28)29)5-8-14(15)25-17/h3-8,10,16H,1-2,9H2,(H,28,29)
InChIKeyVJBLVFBNENQLSC-UHFFFAOYSA-N
MW405.35 g/mol
LogP4.67
Rot. Bonds3

About 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid

2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70654355) has the molecular formula C20H15F4N3O2 and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70654355
Molecular FormulaC20H15F4N3O2
Molecular Weight405.35 g/mol
Exact Mass405.11
IUPAC Name2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCC3C(F)(F)F)nc2c1
InChIInChI=1S/C20H15F4N3O2/c21-13-6-3-11(4-7-13)17-18(27-9-1-2-16(27)20(22,23)24)26-15-10-12(19(28)29)5-8-14(15)25-17/h3-8,10,16H,1-2,9H2,(H,28,29)
InChIKeyVJBLVFBNENQLSC-UHFFFAOYSA-N
XLogP4.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid (CID 70654355) is 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCC3C(F)(F)F)nc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is VJBLVFBNENQLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O2/c21-13-6-3-11(4-7-13)17-18(27-9-1-2-16(27)20(22,23)24)26-15-10-12(19(28)29)5-8-14(15)25-17/h3-8,10,16H,1-2,9H2,(H,28,29).
What are the key properties of 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 405.35 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70654355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).