(4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone

C37H51F3N4O2S — CID 142599131

About (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone

(4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone (PubChem CID 142599131) has the molecular formula C37H51F3N4O2S and a molecular weight of 672.90 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
• PubChem CID: 142599131
• Molecular Formula: C37H51F3N4O2S
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.37
• IUPAC Name: (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
• SMILES: NC1CCN(C(=O)C2CN(C(c3ccc(C(F)(F)F)cc3)C3CCCCC3)CCN2Sc2ccc(OCC3CCCCC3)cc2)CC1
• InChI: InChI=1S/C37H51F3N4O2S/c38-37(39,40)30-13-11-29(12-14-30)35(28-9-5-2-6-10-28)43-23-24-44(34(25-43)36(45)42-21-19-31(41)20-22-42)47-33-17-15-32(16-18-33)46-26-27-7-3-1-4-8-27/h11-18,27-28,31,34-35H,1-10,19-26,41H2
• InChIKey: JFKFPMHFJVNCBS-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 62.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone?

The IUPAC name of (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone (CID 142599131) is (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone.

What is the SMILES notation for (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone?

The canonical SMILES for (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone is NC1CCN(C(=O)C2CN(C(c3ccc(C(F)(F)F)cc3)C3CCCCC3)CCN2Sc2ccc(OCC3CCCCC3)cc2)CC1.

What is the InChIKey of (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone?

The InChIKey is JFKFPMHFJVNCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F3N4O2S/c38-37(39,40)30-13-11-29(12-14-30)35(28-9-5-2-6-10-28)43-23-24-44(34(25-43)36(45)42-21-19-31(41)20-22-42)47-33-17-15-32(16-18-33)46-26-27-7-3-1-4-8-27/h11-18,27-28,31,34-35H,1-10,19-26,41H2.

What are the key properties of (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone?

(4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone has a molecular weight of 672.90 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone is sourced from PubChem (CID 142599131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).