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

C20H20F4N6O3 — CID 167948261

IUPAC4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccnc(N2CCNCC2)c1)c1ccc2[nH]cnc2c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN6O.C2HF3O2/c19-16-13(1-2-14-17(16)24-11-23-14)18(26)22-10-12-3-4-21-15(9-12)25-7-5-20-6-8-25;3-2(4,5)1(6)7/h1-4,9,11,20H,5-8,10H2,(H,22,26)(H,23,24);(H,6,7)
InChIKeyNRFMGDYFSXTXIU-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.07
Rot. Bonds4

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

4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167948261) has the molecular formula C20H20F4N6O3 and a molecular weight of 468.41 g/mol. Its IUPAC name is 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167948261
Molecular FormulaC20H20F4N6O3
Molecular Weight468.41 g/mol
Exact Mass468.15
IUPAC Name4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccnc(N2CCNCC2)c1)c1ccc2[nH]cnc2c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN6O.C2HF3O2/c19-16-13(1-2-14-17(16)24-11-23-14)18(26)22-10-12-3-4-21-15(9-12)25-7-5-20-6-8-25;3-2(4,5)1(6)7/h1-4,9,11,20H,5-8,10H2,(H,22,26)(H,23,24);(H,6,7)
InChIKeyNRFMGDYFSXTXIU-UHFFFAOYSA-N
XLogP2.07
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2,7-dimethyl-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 167935038
2-(4-hydroxypiperidin-1-yl)-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]acetamide
CID 167927821
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzamide
CID 33031482
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 154737151
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86898093
2-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 119946403
2,4-difluoro-N-[2-oxo-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]ethyl]benzamide
CID 36758403
2,4-dichloro-5-fluoro-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzamide
CID 55742565
5-methyl-1-piperidin-4-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]triazole-4-carboxamide
CID 119841519
N-(3H-benzimidazol-5-ylmethyl)-2,3,4-trifluorobenzamide
CID 110785475
4-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 55522332
5-methyl-1-piperidin-4-yl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]triazole-4-carboxamide
CID 119841338

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 167948261) is 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccnc(N2CCNCC2)c1)c1ccc2[nH]cnc2c1F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NRFMGDYFSXTXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O.C2HF3O2/c19-16-13(1-2-14-17(16)24-11-23-14)18(26)22-10-12-3-4-21-15(9-12)25-7-5-20-6-8-25;3-2(4,5)1(6)7/h1-4,9,11,20H,5-8,10H2,(H,22,26)(H,23,24);(H,6,7).
What are the key properties of 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167948261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).