3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone

C22H21F3N4O — CID 141146163

IUPAC3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(/C=C/Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)18-5-1-3-16(13-18)4-2-8-28-9-11-29(12-10-28)21(30)17-6-7-19-20(14-17)27-15-26-19/h1-3,5-8,13-15H,4,9-12H2,(H,26,27)/b8-2+
InChIKeyQSLFIWWMSRVPOJ-KRXBUXKQSA-N
MW414.43 g/mol
LogP4.10
Rot. Bonds4

About 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone

3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone (PubChem CID 141146163) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone
PubChem CID141146163
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(/C=C/Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)18-5-1-3-16(13-18)4-2-8-28-9-11-29(12-10-28)21(30)17-6-7-19-20(14-17)27-15-26-19/h1-3,5-8,13-15H,4,9-12H2,(H,26,27)/b8-2+
InChIKeyQSLFIWWMSRVPOJ-KRXBUXKQSA-N
XLogP4.10
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453817
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108554556
3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone
CID 110347120
prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 108569341
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
N-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932762
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-phenylmethoxypropan-1-one
CID 60563326

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone (CID 141146163) is 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCN(/C=C/Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone?
The InChIKey is QSLFIWWMSRVPOJ-KRXBUXKQSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)18-5-1-3-16(13-18)4-2-8-28-9-11-29(12-10-28)21(30)17-6-7-19-20(14-17)27-15-26-19/h1-3,5-8,13-15H,4,9-12H2,(H,26,27)/b8-2+.
What are the key properties of 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone has a molecular weight of 414.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 141146163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).