2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)

C44H48F6N8O8 — CID 11629377

About 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)

2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one) (PubChem CID 11629377) has the molecular formula C44H48F6N8O8 and a molecular weight of 930.90 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one).

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)
• PubChem CID: 11629377
• Molecular Formula: C44H48F6N8O8
• Molecular Weight: 930.90 g/mol
• Exact Mass: 930.35
• IUPAC Name: 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)
• SMILES: O=C(O)C(O)C(O)C(=O)O.O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/2C20H21F3N4O.C4H6O6/c2*21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28;5-1(3(7)8)2(6)4(9)10/h2*1-7,14H,8-13H2,(H,24,28);1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: CFFNVRRVIMDBFB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 203.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.90
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)?

The IUPAC name of 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one) (CID 11629377) is 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one).

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one) is O=C(O)C(O)C(O)C(=O)O.O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)?

The InChIKey is CFFNVRRVIMDBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21F3N4O.C4H6O6/c2*21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28;5-1(3(7)8)2(6)4(9)10/h2*1-7,14H,8-13H2,(H,24,28);1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)?

2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one) has a molecular weight of 930.90 g/mol, XLogP of 4.22, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one) is sourced from PubChem (CID 11629377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).