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

C20H18ClF3N2O2 — CID 172543367

IUPAC1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
SMILESO=C(O)C1CCN2c3c(Cl)cccc3N(c3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C20H18ClF3N2O2/c21-16-2-1-3-17-18(16)25-9-8-12(19(27)28)10-15(25)11-26(17)14-6-4-13(5-7-14)20(22,23)24/h1-7,12,15H,8-11H2,(H,27,28)
InChIKeyQPORSFBIEGXDIO-UHFFFAOYSA-N
MW410.82 g/mol
LogP5.18
Rot. Bonds2

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

1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid (PubChem CID 172543367) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is 1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid.

Molecular Properties

Compound Name1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
PubChem CID172543367
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
SMILESO=C(O)C1CCN2c3c(Cl)cccc3N(c3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C20H18ClF3N2O2/c21-16-2-1-3-17-18(16)25-9-8-12(19(27)28)10-15(25)11-26(17)14-6-4-13(5-7-14)20(22,23)24/h1-7,12,15H,8-11H2,(H,27,28)
InChIKeyQPORSFBIEGXDIO-UHFFFAOYSA-N
XLogP5.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.82
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
(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
methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
CID 172543282
1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904485
(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
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
CID 135081163
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
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
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
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid?
The IUPAC name of 1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid (CID 172543367) is 1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid.
What is the SMILES notation for 1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid?
The canonical SMILES for 1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid is O=C(O)C1CCN2c3c(Cl)cccc3N(c3ccc(C(F)(F)F)cc3)CC2C1.
What is the InChIKey of 1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid?
The InChIKey is QPORSFBIEGXDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c21-16-2-1-3-17-18(16)25-9-8-12(19(27)28)10-15(25)11-26(17)14-6-4-13(5-7-14)20(22,23)24/h1-7,12,15H,8-11H2,(H,27,28).
What are the key properties of 1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid?
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid has a molecular weight of 410.82 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid is sourced from PubChem (CID 172543367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).