1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen

C110H160Cl2F4N14O4 — CID 157052635

About 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen

1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen (PubChem CID 157052635) has the molecular formula C110H160Cl2F4N14O4 and a molecular weight of 1889.48 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen
• PubChem CID: 157052635
• Molecular Formula: C110H160Cl2F4N14O4
• Molecular Weight: 1889.48 g/mol
• Exact Mass: 1887.21
• IUPAC Name: 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;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.O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.[H]/N=C/c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccccc3)C2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C31H44F3N3.C27H36N4O.C26H34Cl2N4O2.C26H34FN3O.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;28-18-22-10-6-13-25(17-22)29-27(32)30-26-14-5-4-12-24(26)20-31-15-7-11-23(19-31)16-21-8-2-1-3-9-21;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;27-23-14-12-20(13-15-23)17-21-7-6-16-30(18-21)19-22-8-4-5-11-25(22)29-26(31)28-24-9-2-1-3-10-24;;;;;;/h9-16,28-29,35H,4-8,17-23H2,1-3H3;1-3,6,8-10,13,17-18,23-24,26,28H,4-5,7,11-12,14-16,19-20H2,(H2,29,30,32);7-10,15-17,23,25H,2-6,11-14,18H2,1H3,(H2,29,30,33);1-3,9-10,12-15,21-22,25H,4-8,11,16-19H2,(H2,28,29,31);6*1H/b;28-18+;;;;;;;;/t;23-,24-,26+;;21-,22-,25+;;;;;;/m.0.0....../s1
• InChIKey: AAJSSYMUGZRMHH-BYQNWEEXSA-N
• XLogP: 24.90
• TPSA: 187.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1889.48
LogP ≤ 5	24.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen?

The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen (CID 157052635) is 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen.

What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen?

The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;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.O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.[H]/N=C/c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccccc3)C2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen?

The InChIKey is AAJSSYMUGZRMHH-BYQNWEEXSA-N. The full InChI is InChI=1S/C31H44F3N3.C27H36N4O.C26H34Cl2N4O2.C26H34FN3O.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;28-18-22-10-6-13-25(17-22)29-27(32)30-26-14-5-4-12-24(26)20-31-15-7-11-23(19-31)16-21-8-2-1-3-9-21;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;27-23-14-12-20(13-15-23)17-21-7-6-16-30(18-21)19-22-8-4-5-11-25(22)29-26(31)28-24-9-2-1-3-10-24;;;;;;/h9-16,28-29,35H,4-8,17-23H2,1-3H3;1-3,6,8-10,13,17-18,23-24,26,28H,4-5,7,11-12,14-16,19-20H2,(H2,29,30,32);7-10,15-17,23,25H,2-6,11-14,18H2,1H3,(H2,29,30,33);1-3,9-10,12-15,21-22,25H,4-8,11,16-19H2,(H2,28,29,31);6*1H/b;28-18+;;;;;;;;/t;23-,24-,26+;;21-,22-,25+;;;;;;/m.0.0....../s1.

What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen?

1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen has a molecular weight of 1889.48 g/mol, XLogP of 24.90, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S)-2-[[(3S)-3-benzylpiperidin-1-yl]methyl]cyclohexyl]-3-(3-methanimidoylphenyl)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-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-phenylurea;molecular hydrogen is sourced from PubChem (CID 157052635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).