3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid

C19H23F3N4O5 — CID 167822464

IUPAC3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C(=O)O)C(=O)NC1CCCN(c2nc3ccccc3[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C2HF3O2/c1-17(2,15(23)24)14(22)18-11-6-5-9-21(10-11)16-19-12-7-3-4-8-13(12)20-16;3-2(4,5)1(6)7/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,22)(H,19,20)(H,23,24);(H,6,7)
InChIKeyBXQARHBZQWLRII-UHFFFAOYSA-N
MW444.41 g/mol
LogP2.39
Rot. Bonds4

About 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid

3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167822464) has the molecular formula C19H23F3N4O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167822464
Molecular FormulaC19H23F3N4O5
Molecular Weight444.41 g/mol
Exact Mass444.16
IUPAC Name3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C(=O)O)C(=O)NC1CCCN(c2nc3ccccc3[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O3.C2HF3O2/c1-17(2,15(23)24)14(22)18-11-6-5-9-21(10-11)16-19-12-7-3-4-8-13(12)20-16;3-2(4,5)1(6)7/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,22)(H,19,20)(H,23,24);(H,6,7)
InChIKeyBXQARHBZQWLRII-UHFFFAOYSA-N
XLogP2.39
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid (CID 167822464) is 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C(=O)O)C(=O)NC1CCCN(c2nc3ccccc3[nH]2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BXQARHBZQWLRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.C2HF3O2/c1-17(2,15(23)24)14(22)18-11-6-5-9-21(10-11)16-19-12-7-3-4-8-13(12)20-16;3-2(4,5)1(6)7/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,22)(H,19,20)(H,23,24);(H,6,7).
What are the key properties of 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid?
3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167822464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).