benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid

C38H36F3N3O8 — CID 158594943

About benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid

benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid (PubChem CID 158594943) has the molecular formula C38H36F3N3O8 and a molecular weight of 719.71 g/mol. Its IUPAC name is benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid.

Molecular Properties

• Compound Name: benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid
• PubChem CID: 158594943
• Molecular Formula: C38H36F3N3O8
• Molecular Weight: 719.71 g/mol
• Exact Mass: 719.25
• IUPAC Name: benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid
• SMILES: Cc1c(OC2CCN(CC(O)(c3cn(Cc4ccccc4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)cccc1C(=O)O.O=C(O)c1ccccc1
• InChI: InChI=1S/C31H30F3N3O6.C7H6O2/c1-20-24(29(38)39)8-5-9-28(20)43-23-12-14-35(15-13-23)19-30(40,31(32,33)34)26-18-36(17-21-6-3-2-4-7-21)27-16-22(37(41)42)10-11-25(26)27;8-7(9)6-4-2-1-3-5-6/h2-11,16,18,23,40H,12-15,17,19H2,1H3,(H,38,39);1-5H,(H,8,9)
• InChIKey: HUXHYJLXCVFLTO-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 155.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.71
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid?

The IUPAC name of benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid (CID 158594943) is benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid.

What is the SMILES notation for benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid?

The canonical SMILES for benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid is Cc1c(OC2CCN(CC(O)(c3cn(Cc4ccccc4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)cccc1C(=O)O.O=C(O)c1ccccc1.

What is the InChIKey of benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid?

The InChIKey is HUXHYJLXCVFLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O6.C7H6O2/c1-20-24(29(38)39)8-5-9-28(20)43-23-12-14-35(15-13-23)19-30(40,31(32,33)34)26-18-36(17-21-6-3-2-4-7-21)27-16-22(37(41)42)10-11-25(26)27;8-7(9)6-4-2-1-3-5-6/h2-11,16,18,23,40H,12-15,17,19H2,1H3,(H,38,39);1-5H,(H,8,9).

What are the key properties of benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid?

benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid has a molecular weight of 719.71 g/mol, XLogP of 7.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;3-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-2-methylbenzoic acid is sourced from PubChem (CID 158594943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).