benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C25H29F3N2O4 — CID 66932534

IUPACbenzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CC(NC(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29F3N2O4/c1-5-18-14-20(29-22(31)34-24(2,3)4)19-13-17(25(26,27)28)11-12-21(19)30(18)23(32)33-15-16-9-7-6-8-10-16/h6-13,18,20H,5,14-15H2,1-4H3,(H,29,31)
InChIKeyVFJXBCGMGXCLDP-UHFFFAOYSA-N
MW478.51 g/mol
LogP6.60
Rot. Bonds4

About benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 66932534) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID66932534
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Namebenzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CC(NC(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29F3N2O4/c1-5-18-14-20(29-22(31)34-24(2,3)4)19-13-17(25(26,27)28)11-12-21(19)30(18)23(32)33-15-16-9-7-6-8-10-16/h6-13,18,20H,5,14-15H2,1-4H3,(H,29,31)
InChIKeyVFJXBCGMGXCLDP-UHFFFAOYSA-N
XLogP6.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-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

2-(1,1,2,2,2-pentadeuterioethyl)-4-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 87494431
1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
CID 58656818
benzyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142684982
propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57120671
2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87493631
benzyl (2R,4S)-4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67506061
ethyl (2R,4S)-2-ethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66892019
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18335599
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
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-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11180475

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 66932534) is benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCC1CC(NC(=O)OC(C)(C)C)c2cc(C(F)(F)F)ccc2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is VFJXBCGMGXCLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-5-18-14-20(29-22(31)34-24(2,3)4)19-13-17(25(26,27)28)11-12-21(19)30(18)23(32)33-15-16-9-7-6-8-10-16/h6-13,18,20H,5,14-15H2,1-4H3,(H,29,31).
What are the key properties of benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 66932534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).