[4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C25H27F6N5O — CID 56951672

IUPAC[4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCNCCCc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H27F6N5O/c26-24(27,28)18-14-17(15-19(16-18)25(29,30)31)23(37)36-12-10-35(11-13-36)9-8-32-7-3-6-22-33-20-4-1-2-5-21(20)34-22/h1-2,4-5,14-16,32H,3,6-13H2,(H,33,34)
InChIKeyOSZUJJYEPLOVTD-UHFFFAOYSA-N
MW527.51 g/mol
LogP4.58
Rot. Bonds8

About [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 56951672) has the molecular formula C25H27F6N5O and a molecular weight of 527.51 g/mol. Its IUPAC name is [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID56951672
Molecular FormulaC25H27F6N5O
Molecular Weight527.51 g/mol
Exact Mass527.21
IUPAC Name[4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCNCCCc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H27F6N5O/c26-24(27,28)18-14-17(15-19(16-18)25(29,30)31)23(37)36-12-10-35(11-13-36)9-8-32-7-3-6-22-33-20-4-1-2-5-21(20)34-22/h1-2,4-5,14-16,32H,3,6-13H2,(H,33,34)
InChIKeyOSZUJJYEPLOVTD-UHFFFAOYSA-N
XLogP4.58
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1H-benzimidazol-2-yl-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 139721550
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-chlorobenzoyl)piperazine-1-carboxamide
CID 112815362
3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17468527
N'-[3-(1H-benzimidazol-2-yl)propyl]propane-1,3-diamine
CID 83961805
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 29303573
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
4-(1H-benzimidazol-2-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46411465
3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55849763
4-(4-acetyl-2-fluorophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]piperazine-1-carboxamide
CID 24612804
N'-[6-[3-(1H-benzimidazol-2-yl)propylamino]hexyl]hexane-1,6-diamine;methane;tetrahydrofluoride
CID 159780973
N-[3-(1H-benzimidazol-2-yl)propyl]-3-methylbutan-1-amine
CID 83961836

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 56951672) is [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCNCCCc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is OSZUJJYEPLOVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N5O/c26-24(27,28)18-14-17(15-19(16-18)25(29,30)31)23(37)36-12-10-35(11-13-36)9-8-32-7-3-6-22-33-20-4-1-2-5-21(20)34-22/h1-2,4-5,14-16,32H,3,6-13H2,(H,33,34).
What are the key properties of [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 527.51 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(1H-benzimidazol-2-yl)propylamino]ethyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 56951672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).