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

C62H65ClF9N13O9 — CID 158162057

IUPAC5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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(N)CC(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(NC(=O)CCC(N)=O)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C21H21F3N4O3.C20H20F3N5O2.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;21-20(22,23)13-8-14(27-18(30)6-5-17(25)29)11-28(10-13)16-4-3-12(9-24)19-15(16)2-1-7-26-19;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);1-4,7,13-14H,5-6,8,10-11H2,(H2,25,29)(H,27,30);1-5,11-12H,6,8-9,21H2;2-3H2,1H3,(H,6,7);1H
InChIKeyJGDBPOXFHINPRY-UHFFFAOYSA-N
MW1342.72 g/mol
LogP8.45
Rot. Bonds14

About 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride (PubChem CID 158162057) has the molecular formula C62H65ClF9N13O9 and a molecular weight of 1342.72 g/mol. Its IUPAC name is 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride
PubChem CID158162057
Molecular FormulaC62H65ClF9N13O9
Molecular Weight1342.72 g/mol
Exact Mass1341.46
IUPAC Name5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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(N)CC(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(NC(=O)CCC(N)=O)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C21H21F3N4O3.C20H20F3N5O2.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;21-20(22,23)13-8-14(27-18(30)6-5-17(25)29)11-28(10-13)16-4-3-12(9-24)19-15(16)2-1-7-26-19;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);1-4,7,13-14H,5-6,8,10-11H2,(H2,25,29)(H,27,30);1-5,11-12H,6,8-9,21H2;2-3H2,1H3,(H,6,7);1H
InChIKeyJGDBPOXFHINPRY-UHFFFAOYSA-N
XLogP8.45
TPSA336.97 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.72
LogP ≤ 58.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride (CID 158162057) is 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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(N)CC(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(NC(=O)CCC(N)=O)CC(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;4-methoxy-4-oxobutanoic acid;methyl 4-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-4-oxobutanoate;hydrochloride?
The InChIKey is JGDBPOXFHINPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3.C20H20F3N5O2.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;21-20(22,23)13-8-14(27-18(30)6-5-17(25)29)11-28(10-13)16-4-3-12(9-24)19-15(16)2-1-7-26-19;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);1-4,7,13-14H,5-6,8,10-11H2,(H2,25,29)(H,27,30);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;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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 1342.72 g/mol, XLogP of 8.45, 14 rotatable bonds, 5 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;N'-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]butanediamide;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 158162057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).