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

C24H24F7NO4 — CID 11203234

IUPACethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@H]([C@@H](F)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C24H24F7NO4/c1-5-36-22(33)32-12(2)6-17(16-10-19(34-3)20(35-4)11-18(16)32)21(25)13-7-14(23(26,27)28)9-15(8-13)24(29,30)31/h7-12,17,21H,5-6H2,1-4H3/t12-,17-,21+/m1/s1
InChIKeyXVZYJQGDCGJJGF-ZXNZOMRRSA-N
MW523.45 g/mol
LogP7.29
Rot. Bonds5

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

ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11203234) has the molecular formula C24H24F7NO4 and a molecular weight of 523.45 g/mol. Its IUPAC name is ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID11203234
Molecular FormulaC24H24F7NO4
Molecular Weight523.45 g/mol
Exact Mass523.16
IUPAC Nameethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@H]([C@@H](F)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C
InChIInChI=1S/C24H24F7NO4/c1-5-36-22(33)32-12(2)6-17(16-10-19(34-3)20(35-4)11-18(16)32)21(25)13-7-14(23(26,27)28)9-15(8-13)24(29,30)31/h7-12,17,21H,5-6H2,1-4H3/t12-,17-,21+/m1/s1
InChIKeyXVZYJQGDCGJJGF-ZXNZOMRRSA-N
XLogP7.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656634
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87907862
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 (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-amino-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15480678
ethyl (2S,4R)-4-cyano-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90933478
ethyl 4-[1-acetyloxy-2-[4,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142945253
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 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881
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
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656567
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 ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 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) is ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2[C@H]([C@@H](F)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1C.
What is the InChIKey of ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is XVZYJQGDCGJJGF-ZXNZOMRRSA-N. The full InChI is InChI=1S/C24H24F7NO4/c1-5-36-22(33)32-12(2)6-17(16-10-19(34-3)20(35-4)11-18(16)32)21(25)13-7-14(23(26,27)28)9-15(8-13)24(29,30)31/h7-12,17,21H,5-6H2,1-4H3/t12-,17-,21+/m1/s1.
What are the key properties of ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 523.45 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11203234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).