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

C25H28F6N2O4 — CID 90853038

IUPACethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C25H28F6N2O4/c1-5-37-23(34)33-14(2)6-16(19-10-21(35-3)22(36-4)11-20(19)33)13-32-12-15-7-17(24(26,27)28)9-18(8-15)25(29,30)31/h7-11,14,16,32H,5-6,12-13H2,1-4H3/t14-,16+/m0/s1
InChIKeyNQKGMVSGTIDANC-GOEBONIOSA-N
MW534.50 g/mol
LogP6.37
Rot. Bonds7

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

ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 90853038) has the molecular formula C25H28F6N2O4 and a molecular weight of 534.50 g/mol. Its IUPAC name is ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID90853038
Molecular FormulaC25H28F6N2O4
Molecular Weight534.50 g/mol
Exact Mass534.20
IUPAC Nameethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C
InChIInChI=1S/C25H28F6N2O4/c1-5-37-23(34)33-14(2)6-16(19-10-21(35-3)22(36-4)11-20(19)33)13-32-12-15-7-17(24(26,27)28)9-18(8-15)25(29,30)31/h7-11,14,16,32H,5-6,12-13H2,1-4H3/t14-,16+/m0/s1
InChIKeyNQKGMVSGTIDANC-GOEBONIOSA-N
XLogP6.37
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 90853038) is ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C.
What is the InChIKey of ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is NQKGMVSGTIDANC-GOEBONIOSA-N. The full InChI is InChI=1S/C25H28F6N2O4/c1-5-37-23(34)33-14(2)6-16(19-10-21(35-3)22(36-4)11-20(19)33)13-32-12-15-7-17(24(26,27)28)9-18(8-15)25(29,30)31/h7-11,14,16,32H,5-6,12-13H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 534.50 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 90853038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).