1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid

C20H21F3N4O2 — CID 162312765

IUPAC1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2c(c1)nc(CN1CCCC1)n2Cc1ccncc1
InChIInChI=1S/C18H20N4.C2HF3O2/c1-2-6-17-16(5-1)20-18(14-21-11-3-4-12-21)22(17)13-15-7-9-19-10-8-15;3-2(4,5)1(6)7/h1-2,5-10H,3-4,11-14H2;(H,6,7)
InChIKeyPAAXGZDNFKSOSZ-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.71
Rot. Bonds4

About 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid

1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 162312765) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID162312765
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2c(c1)nc(CN1CCCC1)n2Cc1ccncc1
InChIInChI=1S/C18H20N4.C2HF3O2/c1-2-6-17-16(5-1)20-18(14-21-11-3-4-12-21)22(17)13-15-7-9-19-10-8-15;3-2(4,5)1(6)7/h1-2,5-10H,3-4,11-14H2;(H,6,7)
InChIKeyPAAXGZDNFKSOSZ-UHFFFAOYSA-N
XLogP3.71
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
1-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172151
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;octanedioic acid
CID 155011240
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid
CID 656650
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18885373
2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 18885363

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid (CID 162312765) is 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2c(c1)nc(CN1CCCC1)n2Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is PAAXGZDNFKSOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4.C2HF3O2/c1-2-6-17-16(5-1)20-18(14-21-11-3-4-12-21)22(17)13-15-7-9-19-10-8-15;3-2(4,5)1(6)7/h1-2,5-10H,3-4,11-14H2;(H,6,7).
What are the key properties of 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid?
1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162312765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).