ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C26H25F9N2O5 — CID 54250439

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(F)(F)F)C[C@H]1C
InChIInChI=1S/C26H25F9N2O5/c1-5-42-23(39)37-13(2)6-18(17-10-20(40-3)21(41-4)11-19(17)37)36(22(38)26(33,34)35)12-14-7-15(24(27,28)29)9-16(8-14)25(30,31)32/h7-11,13,18H,5-6,12H2,1-4H3/t13-,18+/m1/s1
InChIKeyQWIYLGIKGGZCJK-ACJLOTCBSA-N
MW616.48 g/mol
LogP7.13
Rot. Bonds6

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54250439) has the molecular formula C26H25F9N2O5 and a molecular weight of 616.48 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54250439
Molecular FormulaC26H25F9N2O5
Molecular Weight616.48 g/mol
Exact Mass616.16
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(F)(F)F)C[C@H]1C
InChIInChI=1S/C26H25F9N2O5/c1-5-42-23(39)37-13(2)6-18(17-10-20(40-3)21(41-4)11-19(17)37)36(22(38)26(33,34)35)12-14-7-15(24(27,28)29)9-16(8-14)25(30,31)32/h7-11,13,18H,5-6,12H2,1-4H3/t13-,18+/m1/s1
InChIKeyQWIYLGIKGGZCJK-ACJLOTCBSA-N
XLogP7.13
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.48
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54250439) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(F)(F)F)C[C@H]1C.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is QWIYLGIKGGZCJK-ACJLOTCBSA-N. The full InChI is InChI=1S/C26H25F9N2O5/c1-5-42-23(39)37-13(2)6-18(17-10-20(40-3)21(41-4)11-19(17)37)36(22(38)26(33,34)35)12-14-7-15(24(27,28)29)9-16(8-14)25(30,31)32/h7-11,13,18H,5-6,12H2,1-4H3/t13-,18+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 616.48 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54250439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).