1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one

C25H31F3N4O2 — CID 10277233

IUPAC1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
SMILESCOCCn1c(=O)n(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C25H31F3N4O2/c1-34-18-17-32-23-10-3-2-9-22(23)31(24(32)33)12-5-4-11-29-13-15-30(16-14-29)21-8-6-7-20(19-21)25(26,27)28/h2-3,6-10,19H,4-5,11-18H2,1H3
InChIKeyJAJXLYTXFRFXIJ-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.07
Rot. Bonds9

About 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one

1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one (PubChem CID 10277233) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
PubChem CID10277233
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
SMILESCOCCn1c(=O)n(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C25H31F3N4O2/c1-34-18-17-32-23-10-3-2-9-22(23)31(24(32)33)12-5-4-11-29-13-15-30(16-14-29)21-8-6-7-20(19-21)25(26,27)28/h2-3,6-10,19H,4-5,11-18H2,1H3
InChIKeyJAJXLYTXFRFXIJ-UHFFFAOYSA-N
XLogP4.07
TPSA42.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 59144857
2-[2-oxo-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-1-yl]ethyl N-ethylcarbamate
CID 18630877
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1H-benzimidazol-2-one
CID 23369442
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]quinoxalin-2-one
CID 139617050
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
1-(6-naphthalen-1-yloxyhexyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3841599
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450
methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 90972319

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one (CID 10277233) is 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one is COCCn1c(=O)n(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc21.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one?
The InChIKey is JAJXLYTXFRFXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-34-18-17-32-23-10-3-2-9-22(23)31(24(32)33)12-5-4-11-29-13-15-30(16-14-29)21-8-6-7-20(19-21)25(26,27)28/h2-3,6-10,19H,4-5,11-18H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one?
1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one has a molecular weight of 476.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one is sourced from PubChem (CID 10277233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).