3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C21H26F3N5O5 — CID 175889280

IUPAC3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCNCC3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O3.C2HF3O2/c1-22-16-12-13(6-9-23-10-7-20-8-11-23)2-3-14(16)24(19(22)27)15-4-5-17(25)21-18(15)26;3-2(4,5)1(6)7/h2-3,12,15,20H,4-11H2,1H3,(H,21,25,26);(H,6,7)
InChIKeyCCQKIXLDYZMQKL-UHFFFAOYSA-N
MW485.46 g/mol
LogP0.40
Rot. Bonds4

About 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 175889280) has the molecular formula C21H26F3N5O5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID175889280
Molecular FormulaC21H26F3N5O5
Molecular Weight485.46 g/mol
Exact Mass485.19
IUPAC Name3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCNCC3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O3.C2HF3O2/c1-22-16-12-13(6-9-23-10-7-20-8-11-23)2-3-14(16)24(19(22)27)15-4-5-17(25)21-18(15)26;3-2(4,5)1(6)7/h2-3,12,15,20H,4-11H2,1H3,(H,21,25,26);(H,6,7)
InChIKeyCCQKIXLDYZMQKL-UHFFFAOYSA-N
XLogP0.40
TPSA125.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 175889280) is 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCNCC3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is CCQKIXLDYZMQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.C2HF3O2/c1-22-16-12-13(6-9-23-10-7-20-8-11-23)2-3-14(16)24(19(22)27)15-4-5-17(25)21-18(15)26;3-2(4,5)1(6)7/h2-3,12,15,20H,4-11H2,1H3,(H,21,25,26);(H,6,7).
What are the key properties of 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 485.46 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175889280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).