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

C25H25F9N2O2 — CID 57120671

IUPACpropyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C25H25F9N2O2/c1-3-7-38-22(37)36-18(4-2)12-20(19-11-15(23(26,27)28)5-6-21(19)36)35-13-14-8-16(24(29,30)31)10-17(9-14)25(32,33)34/h5-6,8-11,18,20,35H,3-4,7,12-13H2,1-2H3/t18-,20+/m1/s1
InChIKeyVKZGIFJBOLWAOG-QUCCMNQESA-N
MW556.47 g/mol
LogP8.11
Rot. Bonds6

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

propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 57120671) has the molecular formula C25H25F9N2O2 and a molecular weight of 556.47 g/mol. Its IUPAC name is propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namepropyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID57120671
Molecular FormulaC25H25F9N2O2
Molecular Weight556.47 g/mol
Exact Mass556.18
IUPAC Namepropyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C25H25F9N2O2/c1-3-7-38-22(37)36-18(4-2)12-20(19-11-15(23(26,27)28)5-6-21(19)36)35-13-14-8-16(24(29,30)31)10-17(9-14)25(32,33)34/h5-6,8-11,18,20,35H,3-4,7,12-13H2,1-2H3/t18-,20+/m1/s1
InChIKeyVKZGIFJBOLWAOG-QUCCMNQESA-N
XLogP8.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-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

Related Compounds

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15524249
propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131723997
propan-2-yl (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173766
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18335599
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57143087
propyl (2S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 152688806
2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11758507
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(trideuteriomethoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 171035449
ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66892019
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-propylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611851
1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
CID 58656818
benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66932534

Frequently Asked Questions

What is the IUPAC name of propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 57120671) is propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.
What is the InChIKey of propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is VKZGIFJBOLWAOG-QUCCMNQESA-N. The full InChI is InChI=1S/C25H25F9N2O2/c1-3-7-38-22(37)36-18(4-2)12-20(19-11-15(23(26,27)28)5-6-21(19)36)35-13-14-8-16(24(29,30)31)10-17(9-14)25(32,33)34/h5-6,8-11,18,20,35H,3-4,7,12-13H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 556.47 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 57120671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).