4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C20H21F3N6O3 — CID 172895056

IUPAC4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(C(=O)Nc3ccc(N4CCNCC4)cn3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N6O.C2HF3O2/c1-12-3-2-4-14-16(12)23-17(21-14)18(25)22-15-6-5-13(11-20-15)24-9-7-19-8-10-24;3-2(4,5)1(6)7/h2-6,11,19H,7-10H2,1H3,(H,21,23)(H,20,22,25);(H,6,7)
InChIKeyXSDFHMNSQLOWHL-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.56
Rot. Bonds3

About 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172895056) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID172895056
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(C(=O)Nc3ccc(N4CCNCC4)cn3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N6O.C2HF3O2/c1-12-3-2-4-14-16(12)23-17(21-14)18(25)22-15-6-5-13(11-20-15)24-9-7-19-8-10-24;3-2(4,5)1(6)7/h2-6,11,19H,7-10H2,1H3,(H,21,23)(H,20,22,25);(H,6,7)
InChIKeyXSDFHMNSQLOWHL-UHFFFAOYSA-N
XLogP2.56
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 172895056) is 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(C(=O)Nc3ccc(N4CCNCC4)cn3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XSDFHMNSQLOWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.C2HF3O2/c1-12-3-2-4-14-16(12)23-17(21-14)18(25)22-15-6-5-13(11-20-15)24-9-7-19-8-10-24;3-2(4,5)1(6)7/h2-6,11,19H,7-10H2,1H3,(H,21,23)(H,20,22,25);(H,6,7).
What are the key properties of 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-piperazin-1-yl-2-pyridinyl)-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172895056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).