2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid

C26H39F3N4O5 — CID 68714841

About 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid

2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid (PubChem CID 68714841) has the molecular formula C26H39F3N4O5 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid
• PubChem CID: 68714841
• Molecular Formula: C26H39F3N4O5
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.29
• IUPAC Name: 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid
• SMILES: CNCC(CC1CCOCC1)NC(=O)N1CCCC(C(OCCNC(=O)O)c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C26H39F3N4O5/c1-30-16-22(14-18-7-11-37-12-8-18)32-24(34)33-10-3-5-20(17-33)23(38-13-9-31-25(35)36)19-4-2-6-21(15-19)26(27,28)29/h2,4,6,15,18,20,22-23,30-31H,3,5,7-14,16-17H2,1H3,(H,32,34)(H,35,36)
• InChIKey: IUDMXPBQEQNKRM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid (CID 68714841) is 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid is CNCC(CC1CCOCC1)NC(=O)N1CCCC(C(OCCNC(=O)O)c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid?

The InChIKey is IUDMXPBQEQNKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3N4O5/c1-30-16-22(14-18-7-11-37-12-8-18)32-24(34)33-10-3-5-20(17-33)23(38-13-9-31-25(35)36)19-4-2-6-21(15-19)26(27,28)29/h2,4,6,15,18,20,22-23,30-31H,3,5,7-14,16-17H2,1H3,(H,32,34)(H,35,36).

What are the key properties of 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid?

2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid has a molecular weight of 544.62 g/mol, XLogP of 3.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68714841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).