1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine

C105H164F4N12O5 — CID 158842668

About 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine

1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine (PubChem CID 158842668) has the molecular formula C105H164F4N12O5 and a molecular weight of 1750.54 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine.

Molecular Properties

• Compound Name: 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine
• PubChem CID: 158842668
• Molecular Formula: C105H164F4N12O5
• Molecular Weight: 1750.54 g/mol
• Exact Mass: 1749.29
• IUPAC Name: 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine
• SMILES: C=C=NC.CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1.CN[C@@H]1CCCC[C@H]1C=O.CN[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.CN[C@@H]1CCCC[C@H]1CO.Fc1ccc(C[C@@H]2CCCNC2)cc1.N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.N[C@@H]1CCCC[C@H]1CO
• InChI: InChI=1S/C28H36FN3O2.C20H31FN2.C19H29FN2.C12H16FN.C8H17NO.C8H15NO.C7H15NO.C3H5N/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21;1-22-20-7-3-2-6-18(20)15-23-12-4-5-17(14-23)13-16-8-10-19(21)11-9-16;20-18-9-7-15(8-10-18)12-16-4-3-11-22(13-16)14-17-5-1-2-6-19(17)21;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;2*1-9-8-5-3-2-4-7(8)6-10;8-7-4-2-1-3-6(7)5-9;1-3-4-2/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34);8-11,17-18,20,22H,2-7,12-15H2,1H3;7-10,16-17,19H,1-6,11-14,21H2;3-6,11,14H,1-2,7-9H2;7-10H,2-6H2,1H3;6-9H,2-5H2,1H3;6-7,9H,1-5,8H2;1H2,2H3/t22-,24-,27+;17-,18-,20+;16-,17-,19+;11-;2*7-,8+;6-,7+;/m0000000./s1
• InChIKey: IYLCSKFKCWBZNO-QCPZOKQXSA-N
• XLogP: 18.18
• TPSA: 237.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.54
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine?

The IUPAC name of 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine (CID 158842668) is 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine.

What is the SMILES notation for 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine?

The canonical SMILES for 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine is C=C=NC.CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1.CN[C@@H]1CCCC[C@H]1C=O.CN[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.CN[C@@H]1CCCC[C@H]1CO.Fc1ccc(C[C@@H]2CCCNC2)cc1.N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.N[C@@H]1CCCC[C@H]1CO.

What is the InChIKey of 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine?

The InChIKey is IYLCSKFKCWBZNO-QCPZOKQXSA-N. The full InChI is InChI=1S/C28H36FN3O2.C20H31FN2.C19H29FN2.C12H16FN.C8H17NO.C8H15NO.C7H15NO.C3H5N/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21;1-22-20-7-3-2-6-18(20)15-23-12-4-5-17(14-23)13-16-8-10-19(21)11-9-16;20-18-9-7-15(8-10-18)12-16-4-3-11-22(13-16)14-17-5-1-2-6-19(17)21;13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;2*1-9-8-5-3-2-4-7(8)6-10;8-7-4-2-1-3-6(7)5-9;1-3-4-2/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34);8-11,17-18,20,22H,2-7,12-15H2,1H3;7-10,16-17,19H,1-6,11-14,21H2;3-6,11,14H,1-2,7-9H2;7-10H,2-6H2,1H3;6-9H,2-5H2,1H3;6-7,9H,1-5,8H2;1H2,2H3/t22-,24-,27+;17-,18-,20+;16-,17-,19+;11-;2*7-,8+;6-,7+;/m0000000./s1.

What are the key properties of 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine?

1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine has a molecular weight of 1750.54 g/mol, XLogP of 18.18, 23 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea;[(1R,2R)-2-aminocyclohexyl]methanol;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine;cis-(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methylcyclohexan-1-amine;cis-(1R,2R)-2-(methylamino)cyclohexane-1-carbaldehyde;(3S)-3-[(4-fluorophenyl)methyl]piperidine;[(1R,2R)-2-(methylamino)cyclohexyl]methanol;N-methylethenimine is sourced from PubChem (CID 158842668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).