[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane

C28H44F6N6O5 — CID 157428510

About [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane

[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane (PubChem CID 157428510) has the molecular formula C28H44F6N6O5 and a molecular weight of 658.68 g/mol. Its IUPAC name is [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane.

Molecular Properties

• Compound Name: [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane
• PubChem CID: 157428510
• Molecular Formula: C28H44F6N6O5
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.33
• IUPAC Name: [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane
• SMILES: CN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)O)N2CCOCC2)CC1.FC(F)(F)CCOCCC(F)(F)F
• InChI: InChI=1S/C22H36N6O4.C6H8F6O/c1-27-9-7-22(16-23,8-10-27)26-19(29)18(15-17-5-3-2-4-6-17)24-20(25-21(30)31)28-11-13-32-14-12-28;7-5(8,9)1-3-13-4-2-6(10,11)12/h17-18H,2-15H2,1H3,(H,24,25)(H,26,29)(H,30,31);1-4H2
• InChIKey: BQGBZFIFGCEKIT-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 139.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane?

The IUPAC name of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane (CID 157428510) is [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane.

What is the SMILES notation for [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane?

The canonical SMILES for [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane is CN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)O)N2CCOCC2)CC1.FC(F)(F)CCOCCC(F)(F)F.

What is the InChIKey of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane?

The InChIKey is BQGBZFIFGCEKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O4.C6H8F6O/c1-27-9-7-22(16-23,8-10-27)26-19(29)18(15-17-5-3-2-4-6-17)24-20(25-21(30)31)28-11-13-32-14-12-28;7-5(8,9)1-3-13-4-2-6(10,11)12/h17-18H,2-15H2,1H3,(H,24,25)(H,26,29)(H,30,31);1-4H2.

What are the key properties of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane?

[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane has a molecular weight of 658.68 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane is sourced from PubChem (CID 157428510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).