5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H32F3N3O6 — CID 146060849

About 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060849) has the molecular formula C27H32F3N3O6 and a molecular weight of 551.56 g/mol. Its IUPAC name is 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060849
• Molecular Formula: C27H32F3N3O6
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.22
• IUPAC Name: 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N3O4.C2HF3O2/c29-24(20-4-2-1-3-5-20)26-21-6-7-23(22(18-21)25(30)31)28-12-9-19(10-13-28)8-11-27-14-16-32-17-15-27;3-2(4,5)1(6)7/h1-7,18-19H,8-17H2,(H,26,29)(H,30,31);(H,6,7)
• InChIKey: RYEHSKCBMNUZPZ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060849) is 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RYEHSKCBMNUZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4.C2HF3O2/c29-24(20-4-2-1-3-5-20)26-21-6-7-23(22(18-21)25(30)31)28-12-9-19(10-13-28)8-11-27-14-16-32-17-15-27;3-2(4,5)1(6)7/h1-7,18-19H,8-17H2,(H,26,29)(H,30,31);(H,6,7).

What are the key properties of 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 551.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).