N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid

C46H59Cl2F5N6O9 — CID 159887427

About N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid

N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid (PubChem CID 159887427) has the molecular formula C46H59Cl2F5N6O9 and a molecular weight of 1005.91 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
• PubChem CID: 159887427
• Molecular Formula: C46H59Cl2F5N6O9
• Molecular Weight: 1005.91 g/mol
• Exact Mass: 1004.36
• IUPAC Name: N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)NCC2CCC(NC(=O)COc3ccc(Cl)c(F)c3)CC2)cn1.Cc1ccc(C(=O)O)cn1.NCC1CCC(NC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H25ClFN3O3.C15H20ClFN2O2.C7H7NO2.C2HF3O2.3H2/c1-14-2-5-16(12-25-14)22(29)26-11-15-3-6-17(7-4-15)27-21(28)13-30-18-8-9-19(23)20(24)10-18;16-13-6-5-12(7-14(13)17)21-9-15(20)19-11-3-1-10(8-18)2-4-11;1-5-2-3-6(4-8-5)7(9)10;3-2(4,5)1(6)7;;;/h2,5,8-10,12,15,17H,3-4,6-7,11,13H2,1H3,(H,26,29)(H,27,28);5-7,10-11H,1-4,8-9,18H2,(H,19,20);2-4H,1H3,(H,9,10);(H,6,7);3*1H
• InChIKey: COOIQHJSTDTKFQ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 232.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.91
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid (CID 159887427) is N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)NCC2CCC(NC(=O)COc3ccc(Cl)c(F)c3)CC2)cn1.Cc1ccc(C(=O)O)cn1.NCC1CCC(NC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F.[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?

The InChIKey is COOIQHJSTDTKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3.C15H20ClFN2O2.C7H7NO2.C2HF3O2.3H2/c1-14-2-5-16(12-25-14)22(29)26-11-15-3-6-17(7-4-15)27-21(28)13-30-18-8-9-19(23)20(24)10-18;16-13-6-5-12(7-14(13)17)21-9-15(20)19-11-3-1-10(8-18)2-4-11;1-5-2-3-6(4-8-5)7(9)10;3-2(4,5)1(6)7;;;/h2,5,8-10,12,15,17H,3-4,6-7,11,13H2,1H3,(H,26,29)(H,27,28);5-7,10-11H,1-4,8-9,18H2,(H,19,20);2-4H,1H3,(H,9,10);(H,6,7);3*1H.

What are the key properties of N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid?

N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid has a molecular weight of 1005.91 g/mol, XLogP of 8.62, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)cyclohexyl]-2-(4-chloro-3-fluorophenoxy)acetamide;N-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]methyl]-6-methylpyridine-3-carboxamide;6-methylpyridine-3-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159887427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).