1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole

C28H26F6N4 — CID 139721542

IUPAC1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
SMILESFC(F)(F)c1cc(CN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F6N4/c29-27(30,31)22-14-21(15-23(16-22)28(32,33)34)17-36-10-12-37(13-11-36)19-26-35-24-8-4-5-9-25(24)38(26)18-20-6-2-1-3-7-20/h1-9,14-16H,10-13,17-19H2
InChIKeyHVZBLKWSFDUQCH-UHFFFAOYSA-N
MW532.53 g/mol
LogP6.44
Rot. Bonds6

About 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole

1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole (PubChem CID 139721542) has the molecular formula C28H26F6N4 and a molecular weight of 532.53 g/mol. Its IUPAC name is 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
PubChem CID139721542
Molecular FormulaC28H26F6N4
Molecular Weight532.53 g/mol
Exact Mass532.21
IUPAC Name1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
SMILESFC(F)(F)c1cc(CN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26F6N4/c29-27(30,31)22-14-21(15-23(16-22)28(32,33)34)17-36-10-12-37(13-11-36)19-26-35-24-8-4-5-9-25(24)38(26)18-20-6-2-1-3-7-20/h1-9,14-16H,10-13,17-19H2
InChIKeyHVZBLKWSFDUQCH-UHFFFAOYSA-N
XLogP6.44
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131
2-[(4-benzylpiperazin-1-yl)methyl]-1-butyl-5-(trifluoromethyl)benzimidazole
CID 134084220
1-benzyl-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]benzimidazole
CID 58780374
1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 162312765
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole
CID 144572794
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 25285461
1-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172151
1-[(4-fluorophenyl)methyl]-2-[(4-propylpiperazin-1-yl)methyl]benzimidazole
CID 54195084
1,2-dibenzyl-5-(trifluoromethyl)benzimidazole
CID 46310965

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole?
The IUPAC name of 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole (CID 139721542) is 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole.
What is the SMILES notation for 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole?
The canonical SMILES for 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole is FC(F)(F)c1cc(CN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole?
The InChIKey is HVZBLKWSFDUQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N4/c29-27(30,31)22-14-21(15-23(16-22)28(32,33)34)17-36-10-12-37(13-11-36)19-26-35-24-8-4-5-9-25(24)38(26)18-20-6-2-1-3-7-20/h1-9,14-16H,10-13,17-19H2.
What are the key properties of 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole?
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole has a molecular weight of 532.53 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole is sourced from PubChem (CID 139721542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).