[4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C24H27F3N4O — CID 11510565

IUPAC[4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCCCCCc1nc2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)cc2[nH]1
InChIInChI=1S/C24H27F3N4O/c1-2-3-4-9-22-28-20-11-10-17(16-21(20)29-22)30-12-14-31(15-13-30)23(32)18-7-5-6-8-19(18)24(25,26)27/h5-8,10-11,16H,2-4,9,12-15H2,1H3,(H,28,29)
InChIKeyUWEIAULOMZAVFL-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.28
Rot. Bonds6

About [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 11510565) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID11510565
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name[4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCCCCCc1nc2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)cc2[nH]1
InChIInChI=1S/C24H27F3N4O/c1-2-3-4-9-22-28-20-11-10-17(16-21(20)29-22)30-12-14-31(15-13-30)23(32)18-7-5-6-8-19(18)24(25,26)27/h5-8,10-11,16H,2-4,9,12-15H2,1H3,(H,28,29)
InChIKeyUWEIAULOMZAVFL-UHFFFAOYSA-N
XLogP5.28
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 11510565) is [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is CCCCCc1nc2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)cc2[nH]1.
What is the InChIKey of [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is UWEIAULOMZAVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-2-3-4-9-22-28-20-11-10-17(16-21(20)29-22)30-12-14-31(15-13-30)23(32)18-7-5-6-8-19(18)24(25,26)27/h5-8,10-11,16H,2-4,9,12-15H2,1H3,(H,28,29).
What are the key properties of [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 444.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pentyl-3H-benzimidazol-5-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11510565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).