2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

C26H40ClFN4O4 — CID 68711199

About 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (PubChem CID 68711199) has the molecular formula C26H40ClFN4O4 and a molecular weight of 527.08 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• PubChem CID: 68711199
• Molecular Formula: C26H40ClFN4O4
• Molecular Weight: 527.08 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(OCCNC(=O)O)c2cc(F)cc(Cl)c2)C1
• InChI: InChI=1S/C26H40ClFN4O4/c1-29-16-23(12-18-6-3-2-4-7-18)31-25(33)32-10-5-8-19(17-32)24(36-11-9-30-26(34)35)20-13-21(27)15-22(28)14-20/h13-15,18-19,23-24,29-30H,2-12,16-17H2,1H3,(H,31,33)(H,34,35)
• InChIKey: ULLPMCJICRBGAC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.08
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (CID 68711199) is 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(OCCNC(=O)O)c2cc(F)cc(Cl)c2)C1.

What is the InChIKey of 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The InChIKey is ULLPMCJICRBGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClFN4O4/c1-29-16-23(12-18-6-3-2-4-7-18)31-25(33)32-10-5-8-19(17-32)24(36-11-9-30-26(34)35)20-13-21(27)15-22(28)14-20/h13-15,18-19,23-24,29-30H,2-12,16-17H2,1H3,(H,31,33)(H,34,35).

What are the key properties of 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid has a molecular weight of 527.08 g/mol, XLogP of 4.78, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68711199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).