6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one

C80H78F18N10O17 — CID 165018527

About 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one

6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one (PubChem CID 165018527) has the molecular formula C80H78F18N10O17 and a molecular weight of 1793.52 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one.

Molecular Properties

• Compound Name: 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one
• PubChem CID: 165018527
• Molecular Formula: C80H78F18N10O17
• Molecular Weight: 1793.52 g/mol
• Exact Mass: 1792.53
• IUPAC Name: 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one
• SMILES: CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(CC(F)(F)F)=N4)CC2)cn1.COC(=O)C(N)CC(F)(F)F.COC(=O)c1ccc(NC(CC(F)(F)F)C(C)=O)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(CC(F)(F)F)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(CC(F)(F)F)N2.O=C1Cc2cc(CO)ccc2N=C1CC(F)(F)F
• InChI: InChI=1S/C24H25F3N4O2.C13H13F3N2O5.C13H12F3NO3.C13H10F3NO3.C12H10F3NO2.C5H8F3NO2/c1-2-22(32)20-6-4-18(14-28-20)31-9-7-30(8-10-31)15-16-3-5-19-17(11-16)12-23(33)21(29-19)13-24(25,26)27;1-7(19)10(6-13(14,15)16)17-9-4-3-8(12(20)23-2)5-11(9)18(21)22;2*1-20-12(19)7-2-3-9-8(4-7)5-11(18)10(17-9)6-13(14,15)16;13-12(14,15)5-10-11(18)4-8-3-7(6-17)1-2-9(8)16-10;1-11-4(10)3(9)2-5(6,7)8/h3-6,11,14H,2,7-10,12-13,15H2,1H3;3-5,10,17H,6H2,1-2H3;2-4,10,17H,5-6H2,1H3;2-4H,5-6H2,1H3;1-3,17H,4-6H2;3H,2,9H2,1H3
• InChIKey: KULQTVXDZANFFM-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 377.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1793.52
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one?

The IUPAC name of 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one (CID 165018527) is 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one.

What is the SMILES notation for 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one?

The canonical SMILES for 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one is CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(CC(F)(F)F)=N4)CC2)cn1.COC(=O)C(N)CC(F)(F)F.COC(=O)c1ccc(NC(CC(F)(F)F)C(C)=O)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(CC(F)(F)F)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(CC(F)(F)F)N2.O=C1Cc2cc(CO)ccc2N=C1CC(F)(F)F.

What is the InChIKey of 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one?

The InChIKey is KULQTVXDZANFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2.C13H13F3N2O5.C13H12F3NO3.C13H10F3NO3.C12H10F3NO2.C5H8F3NO2/c1-2-22(32)20-6-4-18(14-28-20)31-9-7-30(8-10-31)15-16-3-5-19-17(11-16)12-23(33)21(29-19)13-24(25,26)27;1-7(19)10(6-13(14,15)16)17-9-4-3-8(12(20)23-2)5-11(9)18(21)22;2*1-20-12(19)7-2-3-9-8(4-7)5-11(18)10(17-9)6-13(14,15)16;13-12(14,15)5-10-11(18)4-8-3-7(6-17)1-2-9(8)16-10;1-11-4(10)3(9)2-5(6,7)8/h3-6,11,14H,2,7-10,12-13,15H2,1H3;3-5,10,17H,6H2,1-2H3;2-4,10,17H,5-6H2,1H3;2-4H,5-6H2,1H3;1-3,17H,4-6H2;3H,2,9H2,1H3.

What are the key properties of 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one?

6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one has a molecular weight of 1793.52 g/mol, XLogP of 14.57, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one;methyl 2-amino-4,4,4-trifluorobutanoate;methyl 3-nitro-4-[(1,1,1-trifluoro-4-oxopentan-3-yl)amino]benzoate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoline-6-carboxylate;6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,2,2-trifluoroethyl)-4H-quinolin-3-one is sourced from PubChem (CID 165018527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).