ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate

C27H24F9NO4 — CID 86594625

IUPACethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2C([C@H](COC(C)=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C[C@H]1CC
InChIInChI=1S/C27H24F9NO4/c1-4-19-12-20(21-11-16(25(28,29)30)6-7-23(21)37(19)24(39)40-5-2)22(13-41-14(3)38)15-8-17(26(31,32)33)10-18(9-15)27(34,35)36/h6-12,19,22H,4-5,13H2,1-3H3/t19-,22-/m1/s1
InChIKeyKFLSKOOCTTWZND-DENIHFKCSA-N
MW597.47 g/mol
LogP8.23
Rot. Bonds6

About ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate

ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate (PubChem CID 86594625) has the molecular formula C27H24F9NO4 and a molecular weight of 597.47 g/mol. Its IUPAC name is ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
PubChem CID86594625
Molecular FormulaC27H24F9NO4
Molecular Weight597.47 g/mol
Exact Mass597.16
IUPAC Nameethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2C([C@H](COC(C)=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C[C@H]1CC
InChIInChI=1S/C27H24F9NO4/c1-4-19-12-20(21-11-16(25(28,29)30)6-7-23(21)37(19)24(39)40-5-2)22(13-41-14(3)38)15-8-17(26(31,32)33)10-18(9-15)27(34,35)36/h6-12,19,22H,4-5,13H2,1-3H3/t19-,22-/m1/s1
InChIKeyKFLSKOOCTTWZND-DENIHFKCSA-N
XLogP8.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
CID 87889644
(2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylic acid
CID 174505285
ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-propyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
CID 142945301
ethyl (2R)-3-[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 87937559
ethyl 2-ethyl-4-oxo-6-(trifluoromethyl)-2,3-dihydroquinoline-1-carboxylate
CID 11449872
ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 58656804
ethyl (2S,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 154104053
ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11180475
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656567
2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11706828
ethyl (2R,4R)-4-[(R)-amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11497118
ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11555273

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate (CID 86594625) is ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2C([C@H](COC(C)=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C[C@H]1CC.
What is the InChIKey of ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The InChIKey is KFLSKOOCTTWZND-DENIHFKCSA-N. The full InChI is InChI=1S/C27H24F9NO4/c1-4-19-12-20(21-11-16(25(28,29)30)6-7-23(21)37(19)24(39)40-5-2)22(13-41-14(3)38)15-8-17(26(31,32)33)10-18(9-15)27(34,35)36/h6-12,19,22H,4-5,13H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate has a molecular weight of 597.47 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86594625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).