3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

C22H23F3N4O — CID 17468527

IUPAC3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)17-7-5-16(6-8-17)15-28-11-13-29(14-12-28)21(30)10-9-20-26-18-3-1-2-4-19(18)27-20/h1-8H,9-15H2,(H,26,27)
InChIKeyPTENXWSVVCIVBW-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.86
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 17468527) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID17468527
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)17-7-5-16(6-8-17)15-28-11-13-29(14-12-28)21(30)10-9-20-26-18-3-1-2-4-19(18)27-20/h1-8H,9-15H2,(H,26,27)
InChIKeyPTENXWSVVCIVBW-UHFFFAOYSA-N
XLogP3.86
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
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CID 55849763
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
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3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
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CID 42114646
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CID 134714693
1H-indol-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572629
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118493
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 26787483
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one (CID 17468527) is 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is PTENXWSVVCIVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c23-22(24,25)17-7-5-16(6-8-17)15-28-11-13-29(14-12-28)21(30)10-9-20-26-18-3-1-2-4-19(18)27-20/h1-8H,9-15H2,(H,26,27).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 416.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 17468527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).