1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen

C111H160Cl2F4N14O5 — CID 158183810

About 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen

1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen (PubChem CID 158183810) has the molecular formula C111H160Cl2F4N14O5 and a molecular weight of 1917.49 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen
• PubChem CID: 158183810
• Molecular Formula: C111H160Cl2F4N14O5
• Molecular Weight: 1917.49 g/mol
• Exact Mass: 1915.20
• IUPAC Name: 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen
• SMILES: CC(C)(C)c1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(C(CNC(=O)Nc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1.COc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccc(F)cc3)CC2)c1.N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccccc3)CC2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C31H44F3N3.C27H36FN3O2.C27H34N4O.C26H34Cl2N4O2.6H2/c1-30(2,3)26-13-9-24(10-14-26)17-18-35-23-29(25-11-15-27(16-12-25)31(32,33)34)37-21-19-36(20-22-37)28-7-5-4-6-8-28;1-33-25-7-4-6-24(18-25)29-27(32)30-26-8-3-2-5-22(26)19-31-15-13-21(14-16-31)17-20-9-11-23(28)12-10-20;28-19-23-9-6-11-25(18-23)29-27(32)30-26-12-5-4-10-24(26)20-31-15-13-22(14-16-31)17-21-7-2-1-3-8-21;1-34-24-9-7-19(8-10-24)25(18-29-26(33)30-22-16-20(27)15-21(28)17-22)32-13-11-31(12-14-32)23-5-3-2-4-6-23;;;;;;/h9-16,28-29,35H,4-8,17-23H2,1-3H3;4,6-7,9-12,18,21-22,26H,2-3,5,8,13-17,19H2,1H3,(H2,29,30,32);1-3,6-9,11,18,22,24,26H,4-5,10,12-17,20H2,(H2,29,30,32);7-10,15-17,23,25H,2-6,11-14,18H2,1H3,(H2,29,30,33);6*1H/t;22-,26+;24-,26+;;;;;;;/m.00......./s1
• InChIKey: FYXHOPCHTJLUCT-SGBWBFSPSA-N
• XLogP: 24.78
• TPSA: 197.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1917.49
LogP ≤ 5	24.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen?

The IUPAC name of 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen (CID 158183810) is 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen.

What is the SMILES notation for 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen?

The canonical SMILES for 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen is CC(C)(C)c1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1.COc1ccc(C(CNC(=O)Nc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1.COc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccc(F)cc3)CC2)c1.N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccccc3)CC2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen?

The InChIKey is FYXHOPCHTJLUCT-SGBWBFSPSA-N. The full InChI is InChI=1S/C31H44F3N3.C27H36FN3O2.C27H34N4O.C26H34Cl2N4O2.6H2/c1-30(2,3)26-13-9-24(10-14-26)17-18-35-23-29(25-11-15-27(16-12-25)31(32,33)34)37-21-19-36(20-22-37)28-7-5-4-6-8-28;1-33-25-7-4-6-24(18-25)29-27(32)30-26-8-3-2-5-22(26)19-31-15-13-21(14-16-31)17-20-9-11-23(28)12-10-20;28-19-23-9-6-11-25(18-23)29-27(32)30-26-12-5-4-10-24(26)20-31-15-13-22(14-16-31)17-21-7-2-1-3-8-21;1-34-24-9-7-19(8-10-24)25(18-29-26(33)30-22-16-20(27)15-21(28)17-22)32-13-11-31(12-14-32)23-5-3-2-4-6-23;;;;;;/h9-16,28-29,35H,4-8,17-23H2,1-3H3;4,6-7,9-12,18,21-22,26H,2-3,5,8,13-17,19H2,1H3,(H2,29,30,32);1-3,6-9,11,18,22,24,26H,4-5,10,12-17,20H2,(H2,29,30,32);7-10,15-17,23,25H,2-6,11-14,18H2,1H3,(H2,29,30,33);6*1H/t;22-,26+;24-,26+;;;;;;;/m.00......./s1.

What are the key properties of 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen?

1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen has a molecular weight of 1917.49 g/mol, XLogP of 24.78, 28 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-cyanophenyl)urea;N-[2-(4-tert-butylphenyl)ethyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine;1-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-methoxyphenyl)ethyl]-3-(3,5-dichlorophenyl)urea;1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea;molecular hydrogen is sourced from PubChem (CID 158183810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).