3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide

C20H30ClF4N3O3 — CID 162446373

About 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide

3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide (PubChem CID 162446373) has the molecular formula C20H30ClF4N3O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide
• PubChem CID: 162446373
• Molecular Formula: C20H30ClF4N3O3
• Molecular Weight: 471.92 g/mol
• Exact Mass: 471.19
• IUPAC Name: 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide
• SMILES: O=C(COC1CCC(Cl)C(F)C1)NC1CC(C(=O)NCC2CCC(C(F)(F)F)CN2)C1
• InChI: InChI=1S/C20H30ClF4N3O3/c21-16-4-3-15(7-17(16)22)31-10-18(29)28-14-5-11(6-14)19(30)27-9-13-2-1-12(8-26-13)20(23,24)25/h11-17,26H,1-10H2,(H,27,30)(H,28,29)
• InChIKey: SPHUGJOYRGRVKH-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.92
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide?

The IUPAC name of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide (CID 162446373) is 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC1CC(C(=O)NCC2CCC(C(F)(F)F)CN2)C1.

What is the InChIKey of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide?

The InChIKey is SPHUGJOYRGRVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClF4N3O3/c21-16-4-3-15(7-17(16)22)31-10-18(29)28-14-5-11(6-14)19(30)27-9-13-2-1-12(8-26-13)20(23,24)25/h11-17,26H,1-10H2,(H,27,30)(H,28,29).

What are the key properties of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide?

3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 162446373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).