4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C24H23Cl2F3N2O6 — CID 66905271

About 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66905271) has the molecular formula C24H23Cl2F3N2O6 and a molecular weight of 563.36 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66905271
• Molecular Formula: C24H23Cl2F3N2O6
• Molecular Weight: 563.36 g/mol
• Exact Mass: 562.09
• IUPAC Name: 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(N4CCOCC4)C3=O)c(Cl)c2)cc1
• InChI: InChI=1S/C22H22Cl2N2O4.C2HF3O2/c23-19-12-17(14-1-3-15(4-2-14)22(28)29)13-20(24)18(19)11-16-5-6-26(21(16)27)25-7-9-30-10-8-25;3-2(4,5)1(6)7/h1-4,12-13,16H,5-11H2,(H,28,29);(H,6,7)/t16-;/m0./s1
• InChIKey: SSXNLYXHOXFGKL-NTISSMGPSA-N
• XLogP: 4.63
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.36
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 66905271) is 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(N4CCOCC4)C3=O)c(Cl)c2)cc1.

What is the InChIKey of 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SSXNLYXHOXFGKL-NTISSMGPSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4.C2HF3O2/c23-19-12-17(14-1-3-15(4-2-14)22(28)29)13-20(24)18(19)11-16-5-6-26(21(16)27)25-7-9-30-10-8-25;3-2(4,5)1(6)7/h1-4,12-13,16H,5-11H2,(H,28,29);(H,6,7)/t16-;/m0./s1.

What are the key properties of 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 563.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66905271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).