(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid

C20H19F3N2O2 — CID 172542995

IUPAC(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
SMILESO=C(O)[C@H]1CCN2c3ccccc3N(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)14-5-7-15(8-6-14)25-12-16-11-13(19(26)27)9-10-24(16)17-3-1-2-4-18(17)25/h1-8,13,16H,9-12H2,(H,26,27)/t13-,16-/m0/s1
InChIKeyMJSZIATUOLWALO-BBRMVZONSA-N
MW376.38 g/mol
LogP4.53
Rot. Bonds2

About (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid

(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid (PubChem CID 172542995) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid.

Molecular Properties

Compound Name(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
PubChem CID172542995
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
SMILESO=C(O)[C@H]1CCN2c3ccccc3N(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)14-5-7-15(8-6-14)25-12-16-11-13(19(26)27)9-10-24(16)17-3-1-2-4-18(17)25/h1-8,13,16H,9-12H2,(H,26,27)/t13-,16-/m0/s1
InChIKeyMJSZIATUOLWALO-BBRMVZONSA-N
XLogP4.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
CID 172543282
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543367
(10S,12R)-4-methyl-8-[4-(trifluoromethyl)phenyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylic acid
CID 172543122
(6aR,8S)-8-fluoro-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543200
(6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543035
6-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline
CID 172543039
1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904485
cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone
CID 172543236
N-[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]acetamide
CID 172543149
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
CID 135081163
1-methyl-3-[(4R,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]urea
CID 172543072

Frequently Asked Questions

What is the IUPAC name of (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid?
The IUPAC name of (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid (CID 172542995) is (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid.
What is the SMILES notation for (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid?
The canonical SMILES for (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid is O=C(O)[C@H]1CCN2c3ccccc3N(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1.
What is the InChIKey of (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid?
The InChIKey is MJSZIATUOLWALO-BBRMVZONSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c21-20(22,23)14-5-7-15(8-6-14)25-12-16-11-13(19(26)27)9-10-24(16)17-3-1-2-4-18(17)25/h1-8,13,16H,9-12H2,(H,26,27)/t13-,16-/m0/s1.
What are the key properties of (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid?
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid has a molecular weight of 376.38 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid is sourced from PubChem (CID 172542995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).