4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

C53H39F6N5O8 — CID 163760590

About 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 163760590) has the molecular formula C53H39F6N5O8 and a molecular weight of 987.91 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
• PubChem CID: 163760590
• Molecular Formula: C53H39F6N5O8
• Molecular Weight: 987.91 g/mol
• Exact Mass: 987.27
• IUPAC Name: 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)Nc3ccc(C4Nc5cc(-c6ccc(-c7ccc8c(c7)NC(c7ccc(NC)cc7)O8)cc6)ccc5O4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
• InChI: InChI=1S/C53H39F6N5O8/c1-60-35-15-7-29(8-16-35)47-63-41-23-31(11-21-43(41)71-47)27-3-5-28(6-4-27)32-12-22-44-42(24-32)64-48(72-44)30-9-17-36(18-10-30)62-46(66)40-26-34(14-20-38(40)50(69)70)51(52(54,55)56,53(57,58)59)33-13-19-37(49(67)68)39(25-33)45(65)61-2/h3-26,47-48,60,63-64H,1-2H3,(H,61,65)(H,62,66)(H,67,68)(H,69,70)
• InChIKey: ITNSKYOEMRMDIV-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 187.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.91
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

The IUPAC name of 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 163760590) is 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

The canonical SMILES for 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)Nc3ccc(C4Nc5cc(-c6ccc(-c7ccc8c(c7)NC(c7ccc(NC)cc7)O8)cc6)ccc5O4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.

What is the InChIKey of 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

The InChIKey is ITNSKYOEMRMDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39F6N5O8/c1-60-35-15-7-29(8-16-35)47-63-41-23-31(11-21-43(41)71-47)27-3-5-28(6-4-27)32-12-22-44-42(24-32)64-48(72-44)30-9-17-36(18-10-30)62-46(66)40-26-34(14-20-38(40)50(69)70)51(52(54,55)56,53(57,58)59)33-13-19-37(49(67)68)39(25-33)45(65)61-2/h3-26,47-48,60,63-64H,1-2H3,(H,61,65)(H,62,66)(H,67,68)(H,69,70).

What are the key properties of 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?

4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 987.91 g/mol, XLogP of 11.49, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 163760590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).