(6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid

C21H21F3N2O2 — CID 172543035

IUPAC(6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN2c3ccccc3N(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C21H21F3N2O2/c1-20(19(27)28)10-11-25-16(12-20)13-26(18-5-3-2-4-17(18)25)15-8-6-14(7-9-15)21(22,23)24/h2-9,16H,10-13H2,1H3,(H,27,28)/t16-,20+/m0/s1
InChIKeyHXCSBVZBLCZPMB-OXJNMPFZSA-N
MW390.41 g/mol
LogP4.92
Rot. Bonds2

About (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid

(6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid (PubChem CID 172543035) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid.

Molecular Properties

Compound Name(6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid
PubChem CID172543035
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name(6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN2c3ccccc3N(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C21H21F3N2O2/c1-20(19(27)28)10-11-25-16(12-20)13-26(18-5-3-2-4-17(18)25)15-8-6-14(7-9-15)21(22,23)24/h2-9,16H,10-13H2,1H3,(H,27,28)/t16-,20+/m0/s1
InChIKeyHXCSBVZBLCZPMB-OXJNMPFZSA-N
XLogP4.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
CID 172543282
6-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline
CID 172543039
2-fluoro-1-[3-methyl-3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 175402242
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543367
3-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]propanoic acid
CID 163236033
1-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydroindene-1-carboxylic acid
CID 69069888
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
(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
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-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886

Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid?
The IUPAC name of (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid (CID 172543035) is (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid.
What is the SMILES notation for (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid?
The canonical SMILES for (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid is C[C@@]1(C(=O)O)CCN2c3ccccc3N(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1.
What is the InChIKey of (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid?
The InChIKey is HXCSBVZBLCZPMB-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-20(19(27)28)10-11-25-16(12-20)13-26(18-5-3-2-4-17(18)25)15-8-6-14(7-9-15)21(22,23)24/h2-9,16H,10-13H2,1H3,(H,27,28)/t16-,20+/m0/s1.
What are the key properties of (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid?
(6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid has a molecular weight of 390.41 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid is sourced from PubChem (CID 172543035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).