N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid

C23H24F3N5O4 — CID 69100632

IUPACN-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid
SMILESNc1nc2ccc(NC(=O)C(=O)N3CCC(Cc4ccccc4)CC3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O2.C2HF3O2/c22-21-24-17-7-6-16(13-18(17)25-21)23-19(27)20(28)26-10-8-15(9-11-26)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,13,15H,8-12H2,(H,23,27)(H3,22,24,25);(H,6,7)
InChIKeyUYWMQMGXXPKBKJ-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.20
Rot. Bonds3

About N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid

N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid (PubChem CID 69100632) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid
PubChem CID69100632
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC NameN-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid
SMILESNc1nc2ccc(NC(=O)C(=O)N3CCC(Cc4ccccc4)CC3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O2.C2HF3O2/c22-21-24-17-7-6-16(13-18(17)25-21)23-19(27)20(28)26-10-8-15(9-11-26)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,13,15H,8-12H2,(H,23,27)(H3,22,24,25);(H,6,7)
InChIKeyUYWMQMGXXPKBKJ-UHFFFAOYSA-N
XLogP3.20
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid (CID 69100632) is N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid is Nc1nc2ccc(NC(=O)C(=O)N3CCC(Cc4ccccc4)CC3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UYWMQMGXXPKBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.C2HF3O2/c22-21-24-17-7-6-16(13-18(17)25-21)23-19(27)20(28)26-10-8-15(9-11-26)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-7,13,15H,8-12H2,(H,23,27)(H3,22,24,25);(H,6,7).
What are the key properties of N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid?
N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.47 g/mol, XLogP of 3.20, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3H-benzimidazol-5-yl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69100632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).