3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one

C24H29F3N4O — CID 23369442

IUPAC3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F3N4O/c25-24(26,27)19-8-7-9-20(18-19)30-16-14-29(15-17-30)12-5-1-2-6-13-31-22-11-4-3-10-21(22)28-23(31)32/h3-4,7-11,18H,1-2,5-6,12-17H2,(H,28,32)
InChIKeyRIJHWWJHRCVHQZ-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.73
Rot. Bonds8

About 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one

3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one (PubChem CID 23369442) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
PubChem CID23369442
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F3N4O/c25-24(26,27)19-8-7-9-20(18-19)30-16-14-29(15-17-30)12-5-1-2-6-13-31-22-11-4-3-10-21(22)28-23(31)32/h3-4,7-11,18H,1-2,5-6,12-17H2,(H,28,32)
InChIKeyRIJHWWJHRCVHQZ-UHFFFAOYSA-N
XLogP4.73
TPSA44.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one
CID 67438820
2,3-dihydroxybutanedioic acid;bis(3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one)
CID 11629377
1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 59144857
1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 10277233
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]quinoxalin-2-one
CID 139617050
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1H-benzimidazol-2-one
CID 23369424
3-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127975
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018
4-methyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-imidazol-2-one
CID 143125296

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one (CID 23369442) is 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one?
The InChIKey is RIJHWWJHRCVHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c25-24(26,27)19-8-7-9-20(18-19)30-16-14-29(15-17-30)12-5-1-2-6-13-31-22-11-4-3-10-21(22)28-23(31)32/h3-4,7-11,18H,1-2,5-6,12-17H2,(H,28,32).
What are the key properties of 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one?
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one has a molecular weight of 446.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 23369442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).