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

C25H26F6N2O6 — CID 54405514

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(O)c(OC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C25H26F6N2O6/c1-5-39-23(36)33-13(2)6-18(17-10-21(37-3)20(34)11-19(17)33)32(22(35)38-4)12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-11,13,18,34H,5-6,12H2,1-4H3/t13-,18+/m1/s1
InChIKeyVQKIOLBNHRWOLZ-ACJLOTCBSA-N
MW564.48 g/mol
LogP6.50
Rot. Bonds5

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54405514) has the molecular formula C25H26F6N2O6 and a molecular weight of 564.48 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54405514
Molecular FormulaC25H26F6N2O6
Molecular Weight564.48 g/mol
Exact Mass564.17
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(O)c(OC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C25H26F6N2O6/c1-5-39-23(36)33-13(2)6-18(17-10-21(37-3)20(34)11-19(17)33)32(22(35)38-4)12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-11,13,18,34H,5-6,12H2,1-4H3/t13-,18+/m1/s1
InChIKeyVQKIOLBNHRWOLZ-ACJLOTCBSA-N
XLogP6.50
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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 (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
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-butoxy-7-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57277784
methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54093248
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
ethyl 6,7-dimethoxy-4-[methoxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57035881
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-[5-(dimethylamino)pentoxy]-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54512380
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-difluorophenyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54150192
2-O-butyl 1-O-ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1,2-dicarboxylate
CID 87953001
ethyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methyl-6,7-dihydro-5H-furo[3,2-g]quinoline-8-carboxylate
CID 10482876
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate
CID 87955661

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 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) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-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-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(O)c(OC)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is VQKIOLBNHRWOLZ-ACJLOTCBSA-N. The full InChI is InChI=1S/C25H26F6N2O6/c1-5-39-23(36)33-13(2)6-18(17-10-21(37-3)20(34)11-19(17)33)32(22(35)38-4)12-14-7-15(24(26,27)28)9-16(8-14)25(29,30)31/h7-11,13,18,34H,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-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 564.48 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54405514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).