[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone

C15H16F3N3O3 — CID 72936321

IUPAC[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESC[C@]1(O)CCN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C[C@@H]1O
InChIInChI=1S/C15H16F3N3O3/c1-14(24)4-5-21(7-11(14)22)12(23)8-2-3-9-10(6-8)20-13(19-9)15(16,17)18/h2-3,6,11,22,24H,4-5,7H2,1H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyJYVCATQBMUZMMH-FZMZJTMJSA-N
MW343.31 g/mol
LogP1.54
Rot. Bonds1

About [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone

[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (PubChem CID 72936321) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
PubChem CID72936321
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESC[C@]1(O)CCN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C[C@@H]1O
InChIInChI=1S/C15H16F3N3O3/c1-14(24)4-5-21(7-11(14)22)12(23)8-2-3-9-10(6-8)20-13(19-9)15(16,17)18/h2-3,6,11,22,24H,4-5,7H2,1H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyJYVCATQBMUZMMH-FZMZJTMJSA-N
XLogP1.54
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741069
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72925092
[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 164696167
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227
1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163050
[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 125017299
1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 74245518
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
6,7-dimethyl-1'-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 87679849
[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741065
[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 97155764
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (CID 72936321) is [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is C[C@]1(O)CCN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The InChIKey is JYVCATQBMUZMMH-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-14(24)4-5-21(7-11(14)22)12(23)8-2-3-9-10(6-8)20-13(19-9)15(16,17)18/h2-3,6,11,22,24H,4-5,7H2,1H3,(H,19,20)/t11-,14-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone has a molecular weight of 343.31 g/mol, XLogP of 1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 72936321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).