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

C24H27F3N4O5 — CID 67438820

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

butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one (PubChem CID 67438820) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one
• PubChem CID: 67438820
• Molecular Formula: C24H27F3N4O5
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.19
• IUPAC Name: butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one
• SMILES: O=C(O)CCC(=O)O.O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C20H21F3N4O.C4H6O4/c21-20(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;5-3(6)1-2-4(7)8/h1-7,14H,8-13H2,(H,24,28);1-2H2,(H,5,6)(H,7,8)
• InChIKey: QZDKYQUMGBVADS-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 118.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one (CID 67438820) is butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one.

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

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

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

The InChIKey is QZDKYQUMGBVADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O.C4H6O4/c21-20(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;5-3(6)1-2-4(7)8/h1-7,14H,8-13H2,(H,24,28);1-2H2,(H,5,6)(H,7,8).

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

butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one has a molecular weight of 508.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 67438820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).