2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone

C22H22F3N3O2 — CID 25356200

IUPAC2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)16-7-6-12-27(13-16)21(29)14-28-19-11-5-4-10-18(19)26-20(28)15-30-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2/t16-/m0/s1
InChIKeyILKHBJHTPWUVMX-INIZCTEOSA-N
MW417.43 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone

2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 25356200) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID25356200
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)16-7-6-12-27(13-16)21(29)14-28-19-11-5-4-10-18(19)26-20(28)15-30-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2/t16-/m0/s1
InChIKeyILKHBJHTPWUVMX-INIZCTEOSA-N
XLogP4.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]ethanone
CID 119380723
1-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]piperidine-2-carboxamide
CID 112758699
2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 16997962
N-cyclopropyl-1-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 78857621
1-(azepan-1-yl)-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]ethanone
CID 16999317
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone
CID 37334061
2-[2-(methoxymethyl)benzimidazol-1-yl]-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 92625830
N,N-dicyclohexyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 16997064
1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride
CID 119492684
2-cyclopropyl-2-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]acetic acid
CID 119213222
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 5184272
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide;dihydrochloride
CID 119573300

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 25356200) is 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is ILKHBJHTPWUVMX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)16-7-6-12-27(13-16)21(29)14-28-19-11-5-4-10-18(19)26-20(28)15-30-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2/t16-/m0/s1.
What are the key properties of 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 417.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 25356200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).