N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid

C52H67Cl4F3N4O7 — CID 159894329

About N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid

N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid (PubChem CID 159894329) has the molecular formula C52H67Cl4F3N4O7 and a molecular weight of 1058.93 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid
• PubChem CID: 159894329
• Molecular Formula: C52H67Cl4F3N4O7
• Molecular Weight: 1058.93 g/mol
• Exact Mass: 1056.37
• IUPAC Name: N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid
• SMILES: NCC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1.O=C(COc1ccc(Cl)cc1)NC1CCC(CNC2CCc3cc(Cl)ccc3C2)CC1.O=C(O)C(F)(F)F.O=C1CCc2cc(Cl)ccc2C1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H30Cl2N2O2.C15H21ClN2O2.C10H9ClO.C2HF3O2.3H2/c26-20-6-11-24(12-7-20)31-16-25(30)29-22-8-1-17(2-9-22)15-28-23-10-4-18-13-21(27)5-3-19(18)14-23;16-12-3-7-14(8-4-12)20-10-15(19)18-13-5-1-11(9-17)2-6-13;11-9-3-1-8-6-10(12)4-2-7(8)5-9;3-2(4,5)1(6)7;;;/h3,5-7,11-13,17,22-23,28H,1-2,4,8-10,14-16H2,(H,29,30);3-4,7-8,11,13H,1-2,5-6,9-10,17H2,(H,18,19);1,3,5H,2,4,6H2;(H,6,7);3*1H
• InChIKey: YWZMPSFVOMXOBH-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 169.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.93
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid (CID 159894329) is N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid is NCC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1.O=C(COc1ccc(Cl)cc1)NC1CCC(CNC2CCc3cc(Cl)ccc3C2)CC1.O=C(O)C(F)(F)F.O=C1CCc2cc(Cl)ccc2C1.[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid?

The InChIKey is YWZMPSFVOMXOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O2.C15H21ClN2O2.C10H9ClO.C2HF3O2.3H2/c26-20-6-11-24(12-7-20)31-16-25(30)29-22-8-1-17(2-9-22)15-28-23-10-4-18-13-21(27)5-3-19(18)14-23;16-12-3-7-14(8-4-12)20-10-15(19)18-13-5-1-11(9-17)2-6-13;11-9-3-1-8-6-10(12)4-2-7(8)5-9;3-2(4,5)1(6)7;;;/h3,5-7,11-13,17,22-23,28H,1-2,4,8-10,14-16H2,(H,29,30);3-4,7-8,11,13H,1-2,5-6,9-10,17H2,(H,18,19);1,3,5H,2,4,6H2;(H,6,7);3*1H.

What are the key properties of N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid?

N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid has a molecular weight of 1058.93 g/mol, XLogP of 11.32, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide;6-chloro-3,4-dihydro-1H-naphthalen-2-one;2-(4-chlorophenoxy)-N-[4-[[(6-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]cyclohexyl]acetamide;molecular hydrogen;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159894329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).