5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride

C63H66ClF9N12O9 — CID 158224378

IUPAC5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride
SMILESCOC(=O)CCC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1.COC(=O)CCC(=O)O.Cl.N#Cc1ccc(N2CC(CC(=O)CCC(N)=O)CC(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(N)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C21H21F3N4O3.C21H21F3N4O2.C16H15F3N4.C5H8O4.ClH/c1-31-19(30)7-6-18(29)27-15-9-14(21(22,23)24)11-28(12-15)17-5-4-13(10-25)20-16(17)3-2-8-26-20;22-21(23,24)15-8-13(9-16(29)4-6-19(26)30)11-28(12-15)18-5-3-14(10-25)20-17(18)2-1-7-27-20;17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;1-9-5(8)3-2-4(6)7;/h2-5,8,14-15H,6-7,9,11-12H2,1H3,(H,27,29);1-3,5,7,13,15H,4,6,8-9,11-12H2,(H2,26,30);1-5,11-12H,6,8-9,21H2;2-3H2,1H3,(H,6,7);1H
InChIKeyQYXZMTILWSCZPP-UHFFFAOYSA-N
MW1341.73 g/mol
LogP9.54
Rot. Bonds15

About 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride

5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride (PubChem CID 158224378) has the molecular formula C63H66ClF9N12O9 and a molecular weight of 1341.73 g/mol. Its IUPAC name is 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride.

Molecular Properties

Compound Name5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride
PubChem CID158224378
Molecular FormulaC63H66ClF9N12O9
Molecular Weight1341.73 g/mol
Exact Mass1340.46
IUPAC Name5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride
SMILESCOC(=O)CCC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1.COC(=O)CCC(=O)O.Cl.N#Cc1ccc(N2CC(CC(=O)CCC(N)=O)CC(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(N)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C21H21F3N4O3.C21H21F3N4O2.C16H15F3N4.C5H8O4.ClH/c1-31-19(30)7-6-18(29)27-15-9-14(21(22,23)24)11-28(12-15)17-5-4-13(10-25)20-16(17)3-2-8-26-20;22-21(23,24)15-8-13(9-16(29)4-6-19(26)30)11-28(12-15)18-5-3-14(10-25)20-17(18)2-1-7-27-20;17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;1-9-5(8)3-2-4(6)7;/h2-5,8,14-15H,6-7,9,11-12H2,1H3,(H,27,29);1-3,5,7,13,15H,4,6,8-9,11-12H2,(H2,26,30);1-5,11-12H,6,8-9,21H2;2-3H2,1H3,(H,6,7);1H
InChIKeyQYXZMTILWSCZPP-UHFFFAOYSA-N
XLogP9.54
TPSA324.94 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.73
LogP ≤ 59.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride?
The IUPAC name of 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride (CID 158224378) is 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride.
What is the SMILES notation for 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride?
The canonical SMILES for 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride is COC(=O)CCC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1.COC(=O)CCC(=O)O.Cl.N#Cc1ccc(N2CC(CC(=O)CCC(N)=O)CC(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(N)CC(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride?
The InChIKey is QYXZMTILWSCZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3.C21H21F3N4O2.C16H15F3N4.C5H8O4.ClH/c1-31-19(30)7-6-18(29)27-15-9-14(21(22,23)24)11-28(12-15)17-5-4-13(10-25)20-16(17)3-2-8-26-20;22-21(23,24)15-8-13(9-16(29)4-6-19(26)30)11-28(12-15)18-5-3-14(10-25)20-17(18)2-1-7-27-20;17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;1-9-5(8)3-2-4(6)7;/h2-5,8,14-15H,6-7,9,11-12H2,1H3,(H,27,29);1-3,5,7,13,15H,4,6,8-9,11-12H2,(H2,26,30);1-5,11-12H,6,8-9,21H2;2-3H2,1H3,(H,6,7);1H.
What are the key properties of 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride?
5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride has a molecular weight of 1341.73 g/mol, XLogP of 9.54, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-4-oxopentanamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride is sourced from PubChem (CID 158224378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).