1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone

C20H19F3N2O4 — CID 51932175

IUPAC1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C20H19F3N2O4/c1-12(26)13-7-8-17(18(9-13)28-2)29-11-14(27)10-25-16-6-4-3-5-15(16)24-19(25)20(21,22)23/h3-9,14,27H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyVJWXGFDLLJQRGJ-AWEZNQCLSA-N
MW408.38 g/mol
LogP3.71
Rot. Bonds7

About 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 51932175) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID51932175
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C20H19F3N2O4/c1-12(26)13-7-8-17(18(9-13)28-2)29-11-14(27)10-25-16-6-4-3-5-15(16)24-19(25)20(21,22)23/h3-9,14,27H,10-11H2,1-2H3/t14-/m0/s1
InChIKeyVJWXGFDLLJQRGJ-AWEZNQCLSA-N
XLogP3.71
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 21179267
1-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]phenyl]propan-1-one
CID 30798447
1-(5-methyl-2-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 17028438
(2S)-1-(5-methyl-2-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 40547431
(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 1166400
(2S)-1-(4-chloro-3-methylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 35583929
(2R)-1-(2-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 879417
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923
(2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 129459527
1-(2-ethylbenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144476
1-[3-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]ethanone
CID 51103696

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 51932175) is 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is VJWXGFDLLJQRGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-12(26)13-7-8-17(18(9-13)28-2)29-11-14(27)10-25-16-6-4-3-5-15(16)24-19(25)20(21,22)23/h3-9,14,27H,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 408.38 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 51932175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).