3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C22H20F3N3O3 — CID 46546864

IUPAC3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(/C=C/c1ccccc1OC(F)(F)F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)31-19-8-4-1-5-15(19)9-10-20(29)27-13-11-16(12-14-27)28-18-7-3-2-6-17(18)26-21(28)30/h1-10,16H,11-14H2,(H,26,30)/b10-9+
InChIKeyVAXFSFGAOBHAMB-MDZDMXLPSA-N
MW431.41 g/mol
LogP4.11
Rot. Bonds4

About 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 46546864) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID46546864
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(/C=C/c1ccccc1OC(F)(F)F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)31-19-8-4-1-5-15(19)9-10-20(29)27-13-11-16(12-14-27)28-18-7-3-2-6-17(18)26-21(28)30/h1-10,16H,11-14H2,(H,26,30)/b10-9+
InChIKeyVAXFSFGAOBHAMB-MDZDMXLPSA-N
XLogP4.11
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55433025
(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 167899122
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560
2,2-difluoroethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967860
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 55616861
3-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44757507
3-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21471689
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-[2-(aminomethyl)-2-ethylbutanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172967992
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 46546864) is 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(/C=C/c1ccccc1OC(F)(F)F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is VAXFSFGAOBHAMB-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)31-19-8-4-1-5-15(19)9-10-20(29)27-13-11-16(12-14-27)28-18-7-3-2-6-17(18)26-21(28)30/h1-10,16H,11-14H2,(H,26,30)/b10-9+.
What are the key properties of 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 431.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 46546864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).