1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate

C25H26F6N2O5 — CID 12016966

IUPAC1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate
SMILESCCOC(=O)N1c2cc(C(=O)OC)c(OC)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C25H26F6N2O5/c1-5-38-23(35)33-13(2)6-19(17-11-21(36-3)18(10-20(17)33)22(34)37-4)32-12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-11,13,19,32H,5-6,12H2,1-4H3/t13-,19+/m1/s1
InChIKeyGYJVNWCMCRBODL-YJYMSZOUSA-N
MW548.48 g/mol
LogP6.11
Rot. Bonds6

About 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate

1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate (PubChem CID 12016966) has the molecular formula C25H26F6N2O5 and a molecular weight of 548.48 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate
PubChem CID12016966
Molecular FormulaC25H26F6N2O5
Molecular Weight548.48 g/mol
Exact Mass548.17
IUPAC Name1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate
SMILESCCOC(=O)N1c2cc(C(=O)OC)c(OC)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C25H26F6N2O5/c1-5-38-23(35)33-13(2)6-19(17-11-21(36-3)18(10-20(17)33)22(34)37-4)32-12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-11,13,19,32H,5-6,12H2,1-4H3/t13-,19+/m1/s1
InChIKeyGYJVNWCMCRBODL-YJYMSZOUSA-N
XLogP6.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate with MolForge

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Related Compounds

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57143087
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15524249
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91378149
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87907862
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
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54405514
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11203234
ethyl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-methoxy-7-(methoxymethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86756033
propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57120671
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57277784
ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656634
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-decoxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54346046

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate?
The IUPAC name of 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate (CID 12016966) is 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate is CCOC(=O)N1c2cc(C(=O)OC)c(OC)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C.
What is the InChIKey of 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate?
The InChIKey is GYJVNWCMCRBODL-YJYMSZOUSA-N. The full InChI is InChI=1S/C25H26F6N2O5/c1-5-38-23(35)33-13(2)6-19(17-11-21(36-3)18(10-20(17)33)22(34)37-4)32-12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-11,13,19,32H,5-6,12H2,1-4H3/t13-,19+/m1/s1.
What are the key properties of 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate?
1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate has a molecular weight of 548.48 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1,7-dicarboxylate is sourced from PubChem (CID 12016966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).