2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid

C20H16F3N3O2 — CID 50991305

IUPAC2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)16-7-4-10-26(16)18-17(12-5-2-1-3-6-12)24-14-9-8-13(19(27)28)11-15(14)25-18/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,27,28)/t16-/m1/s1
InChIKeyUZOQISATLXPBPB-MRXNPFEDSA-N
MW387.36 g/mol
LogP4.53
Rot. Bonds3

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

2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50991305) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50991305
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)16-7-4-10-26(16)18-17(12-5-2-1-3-6-12)24-14-9-8-13(19(27)28)11-15(14)25-18/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,27,28)/t16-/m1/s1
InChIKeyUZOQISATLXPBPB-MRXNPFEDSA-N
XLogP4.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid (CID 50991305) is 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1.
What is the InChIKey of 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is UZOQISATLXPBPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c21-20(22,23)16-7-4-10-26(16)18-17(12-5-2-1-3-6-12)24-14-9-8-13(19(27)28)11-15(14)25-18/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,27,28)/t16-/m1/s1.
What are the key properties of 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 387.36 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).