1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid

C34H23F3N4O6 — CID 58743034

About 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid

1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid (PubChem CID 58743034) has the molecular formula C34H23F3N4O6 and a molecular weight of 640.57 g/mol. Its IUPAC name is 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid
• PubChem CID: 58743034
• Molecular Formula: C34H23F3N4O6
• Molecular Weight: 640.57 g/mol
• Exact Mass: 640.16
• IUPAC Name: 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccc(C(=O)N5CCN(c6cccc(C(F)(F)F)c6)CC5)cc4o3)c1)C2=O
• InChI: InChI=1S/C34H23F3N4O6/c35-34(36,37)22-4-2-5-23(18-22)39-11-13-40(14-12-39)30(42)20-8-10-27-28(17-20)47-29(38-27)19-3-1-6-24(15-19)41-31(43)25-9-7-21(33(45)46)16-26(25)32(41)44/h1-10,15-18H,11-14H2,(H,45,46)
• InChIKey: HFMCDEDYWQCVKK-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 124.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.57
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid?

The IUPAC name of 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid (CID 58743034) is 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid.

What is the SMILES notation for 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid?

The canonical SMILES for 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccc(C(=O)N5CCN(c6cccc(C(F)(F)F)c6)CC5)cc4o3)c1)C2=O.

What is the InChIKey of 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid?

The InChIKey is HFMCDEDYWQCVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F3N4O6/c35-34(36,37)22-4-2-5-23(18-22)39-11-13-40(14-12-39)30(42)20-8-10-27-28(17-20)47-29(38-27)19-3-1-6-24(15-19)41-31(43)25-9-7-21(33(45)46)16-26(25)32(41)44/h1-10,15-18H,11-14H2,(H,45,46).

What are the key properties of 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid?

1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid has a molecular weight of 640.57 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dioxo-2-[3-[6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-benzoxazol-2-yl]phenyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 58743034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).