5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane

C59H66BrF9N12O4 — CID 162238965

IUPAC5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1.CC(C)(C)OC(=O)NC1CNCC(C(F)(F)F)C1.N#Cc1ccc(Br)c2cccnc12.N#Cc1ccc(N2CC(N)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C21H23F3N4O2.C16H15F3N4.C11H19F3N2O2.C10H5BrN2.CH4/c1-20(2,3)30-19(29)27-15-9-14(21(22,23)24)11-28(12-15)17-7-6-13(10-25)18-16(17)5-4-8-26-18;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;1-10(2,3)18-9(17)16-8-4-7(5-15-6-8)11(12,13)14;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;/h4-8,14-15H,9,11-12H2,1-3H3,(H,27,29);1-5,11-12H,6,8-9,21H2;7-8,15H,4-6H2,1-3H3,(H,16,17);1-5H;1H4
InChIKeyZWLFYXZUEDXTEQ-UHFFFAOYSA-N
MW1258.14 g/mol
LogP12.77
Rot. Bonds4

About 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane

5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane (PubChem CID 162238965) has the molecular formula C59H66BrF9N12O4 and a molecular weight of 1258.14 g/mol. Its IUPAC name is 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane.

Molecular Properties

Compound Name5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane
PubChem CID162238965
Molecular FormulaC59H66BrF9N12O4
Molecular Weight1258.14 g/mol
Exact Mass1256.44
IUPAC Name5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1.CC(C)(C)OC(=O)NC1CNCC(C(F)(F)F)C1.N#Cc1ccc(Br)c2cccnc12.N#Cc1ccc(N2CC(N)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C21H23F3N4O2.C16H15F3N4.C11H19F3N2O2.C10H5BrN2.CH4/c1-20(2,3)30-19(29)27-15-9-14(21(22,23)24)11-28(12-15)17-7-6-13(10-25)18-16(17)5-4-8-26-18;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;1-10(2,3)18-9(17)16-8-4-7(5-15-6-8)11(12,13)14;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;/h4-8,14-15H,9,11-12H2,1-3H3,(H,27,29);1-5,11-12H,6,8-9,21H2;7-8,15H,4-6H2,1-3H3,(H,16,17);1-5H;1H4
InChIKeyZWLFYXZUEDXTEQ-UHFFFAOYSA-N
XLogP12.77
TPSA231.23 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.14
LogP ≤ 512.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane 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-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane?
The IUPAC name of 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane (CID 162238965) is 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane.
What is the SMILES notation for 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane?
The canonical SMILES for 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane is C.CC(C)(C)OC(=O)NC1CC(C(F)(F)F)CN(c2ccc(C#N)c3ncccc23)C1.CC(C)(C)OC(=O)NC1CNCC(C(F)(F)F)C1.N#Cc1ccc(Br)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-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane?
The InChIKey is ZWLFYXZUEDXTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2.C16H15F3N4.C11H19F3N2O2.C10H5BrN2.CH4/c1-20(2,3)30-19(29)27-15-9-14(21(22,23)24)11-28(12-15)17-7-6-13(10-25)18-16(17)5-4-8-26-18;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;1-10(2,3)18-9(17)16-8-4-7(5-15-6-8)11(12,13)14;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;/h4-8,14-15H,9,11-12H2,1-3H3,(H,27,29);1-5,11-12H,6,8-9,21H2;7-8,15H,4-6H2,1-3H3,(H,16,17);1-5H;1H4.
What are the key properties of 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane?
5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane has a molecular weight of 1258.14 g/mol, XLogP of 12.77, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[5-(trifluoromethyl)piperidin-3-yl]carbamate;methane is sourced from PubChem (CID 162238965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).