N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid

C117H210Cl4F7N23O27 — CID 160712173

About N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid

N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid (PubChem CID 160712173) has the molecular formula C117H210Cl4F7N23O27 and a molecular weight of 2645.90 g/mol. Its IUPAC name is N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
• PubChem CID: 160712173
• Molecular Formula: C117H210Cl4F7N23O27
• Molecular Weight: 2645.90 g/mol
• Exact Mass: 2642.44
• IUPAC Name: N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCC1CCN(N)CC1.CC(C)(C)OC(=O)NCC1CCN(N)CC1.CC(C)(C)OC(=O)NCC1CCN(N=O)CC1.CC(C)(C)OC(=O)NCC1CCN(N=O)CC1.CC(C)(C)OC(=O)NCC1CCN(NC(=O)COc2ccc(Cl)c(F)c2)CC1.CC(C)(C)OC(=O)NCC1CCN(NC(=O)COc2ccc(Cl)c(F)c2)CC1.CC(C)(C)OC(=O)NCC1CCNCC1.NCC1CCN(NC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F.O=C(O)COc1ccc(Cl)c(F)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/2C19H27ClFN3O4.C14H19ClFN3O2.2C11H21N3O3.2C11H23N3O2.C11H22N2O2.C8H6ClFO3.C2HF3O2.10H2/c2*1-19(2,3)28-18(26)22-11-13-6-8-24(9-7-13)23-17(25)12-27-14-4-5-15(20)16(21)10-14;15-12-2-1-11(7-13(12)16)21-9-14(20)18-19-5-3-10(8-17)4-6-19;2*1-11(2,3)17-10(15)12-8-9-4-6-14(13-16)7-5-9;2*1-11(2,3)16-10(15)13-8-9-4-6-14(12)7-5-9;1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9;9-6-2-1-5(3-7(6)10)13-4-8(11)12;3-2(4,5)1(6)7;;;;;;;;;;/h2*4-5,10,13H,6-9,11-12H2,1-3H3,(H,22,26)(H,23,25);1-2,7,10H,3-6,8-9,17H2,(H,18,20);2*9H,4-8H2,1-3H3,(H,12,15);2*9H,4-8,12H2,1-3H3,(H,13,15);9,12H,4-8H2,1-3H3,(H,13,14);1-3H,4H2,(H,11,12);(H,6,7);10*1H
• InChIKey: ZRIQFMYOYFZMPM-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 638.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2645.90
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid (CID 160712173) is N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCC1CCN(N)CC1.CC(C)(C)OC(=O)NCC1CCN(N)CC1.CC(C)(C)OC(=O)NCC1CCN(N=O)CC1.CC(C)(C)OC(=O)NCC1CCN(N=O)CC1.CC(C)(C)OC(=O)NCC1CCN(NC(=O)COc2ccc(Cl)c(F)c2)CC1.CC(C)(C)OC(=O)NCC1CCN(NC(=O)COc2ccc(Cl)c(F)c2)CC1.CC(C)(C)OC(=O)NCC1CCNCC1.NCC1CCN(NC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F.O=C(O)COc1ccc(Cl)c(F)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?

The InChIKey is ZRIQFMYOYFZMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H27ClFN3O4.C14H19ClFN3O2.2C11H21N3O3.2C11H23N3O2.C11H22N2O2.C8H6ClFO3.C2HF3O2.10H2/c2*1-19(2,3)28-18(26)22-11-13-6-8-24(9-7-13)23-17(25)12-27-14-4-5-15(20)16(21)10-14;15-12-2-1-11(7-13(12)16)21-9-14(20)18-19-5-3-10(8-17)4-6-19;2*1-11(2,3)17-10(15)12-8-9-4-6-14(13-16)7-5-9;2*1-11(2,3)16-10(15)13-8-9-4-6-14(12)7-5-9;1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9;9-6-2-1-5(3-7(6)10)13-4-8(11)12;3-2(4,5)1(6)7;;;;;;;;;;/h2*4-5,10,13H,6-9,11-12H2,1-3H3,(H,22,26)(H,23,25);1-2,7,10H,3-6,8-9,17H2,(H,18,20);2*9H,4-8H2,1-3H3,(H,12,15);2*9H,4-8,12H2,1-3H3,(H,13,15);9,12H,4-8H2,1-3H3,(H,13,14);1-3H,4H2,(H,11,12);(H,6,7);10*1H.

What are the key properties of N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?

N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid has a molecular weight of 2645.90 g/mol, XLogP of 20.36, 32 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)piperidin-1-yl]-2-(4-chloro-3-fluorophenoxy)acetamide;bis(tert-butyl N-[(1-aminopiperidin-4-yl)methyl]carbamate);bis(tert-butyl N-[[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl]carbamate);bis(tert-butyl N-[(1-nitrosopiperidin-4-yl)methyl]carbamate);tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-(4-chloro-3-fluorophenoxy)acetic acid;molecular hydrogen;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160712173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).