4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

C84H91Br2FN14O6 — CID 159153146

About 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile

4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 159153146) has the molecular formula C84H91Br2FN14O6 and a molecular weight of 1572.56 g/mol. Its IUPAC name is 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 159153146
• Molecular Formula: C84H91Br2FN14O6
• Molecular Weight: 1572.56 g/mol
• Exact Mass: 1569.57
• IUPAC Name: 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CCC(CC(=O)c3ccc(Br)cn3)CC2)cc1.N#Cc1ccc(CN2CCC(N)CC2)cc1.O=C(O)c1ccc(Br)cn1.[2H]CF.[C-]#[N+]c1ccc(OC2CCN(c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1.[C-]#[N+]c1ccc(OC2CCNCC2)cc1
• InChI: InChI=1S/C32H33N5O2.C20H20BrN3O.C13H17N3.C12H14N2O.C6H4BrNO2.CH3F/c1-34-27-6-9-29(10-7-27)39-30-14-18-37(19-15-30)28-8-11-31(35-22-28)32(38)20-24-12-16-36(17-13-24)23-26-4-2-25(21-33)3-5-26;21-18-5-6-19(23-13-18)20(25)11-15-7-9-24(10-8-15)14-17-3-1-16(12-22)2-4-17;14-9-11-1-3-12(4-2-11)10-16-7-5-13(15)6-8-16;1-13-10-2-4-11(5-3-10)15-12-6-8-14-9-7-12;7-4-1-2-5(6(9)10)8-3-4;1-2/h2-11,22,24,30H,12-20,23H2;1-6,13,15H,7-11,14H2;1-4,13H,5-8,10,15H2;2-5,12,14H,6-9H2;1-3H,(H,9,10);1H3/i;;;;;1D
• InChIKey: KJODBYGFASUNLX-WTMQMJMGSA-N
• XLogP: 16.22
• TPSA: 259.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.56
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile (CID 159153146) is 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC(CC(=O)c3ccc(Br)cn3)CC2)cc1.N#Cc1ccc(CN2CCC(N)CC2)cc1.O=C(O)c1ccc(Br)cn1.[2H]CF.[C-]#[N+]c1ccc(OC2CCN(c3ccc(C(=O)CC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1.[C-]#[N+]c1ccc(OC2CCNCC2)cc1.

What is the InChIKey of 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is KJODBYGFASUNLX-WTMQMJMGSA-N. The full InChI is InChI=1S/C32H33N5O2.C20H20BrN3O.C13H17N3.C12H14N2O.C6H4BrNO2.CH3F/c1-34-27-6-9-29(10-7-27)39-30-14-18-37(19-15-30)28-8-11-31(35-22-28)32(38)20-24-12-16-36(17-13-24)23-26-4-2-25(21-33)3-5-26;21-18-5-6-19(23-13-18)20(25)11-15-7-9-24(10-8-15)14-17-3-1-16(12-22)2-4-17;14-9-11-1-3-12(4-2-11)10-16-7-5-13(15)6-8-16;1-13-10-2-4-11(5-3-10)15-12-6-8-14-9-7-12;7-4-1-2-5(6(9)10)8-3-4;1-2/h2-11,22,24,30H,12-20,23H2;1-6,13,15H,7-11,14H2;1-4,13H,5-8,10,15H2;2-5,12,14H,6-9H2;1-3H,(H,9,10);1H3/i;;;;;1D.

What are the key properties of 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile?

4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 1572.56 g/mol, XLogP of 16.22, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 159153146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).