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

C15H16F3N3O — CID 95741065

IUPAC[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C15H16F3N3O/c1-9-4-2-3-7-21(9)13(22)10-5-6-11-12(8-10)20-14(19-11)15(16,17)18/h5-6,8-9H,2-4,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyXBZDNODQYWMHQJ-VIFPVBQESA-N
MW311.31 g/mol
LogP3.60
Rot. Bonds1

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

[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (PubChem CID 95741065) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is [(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
PubChem CID95741065
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C15H16F3N3O/c1-9-4-2-3-7-21(9)13(22)10-5-6-11-12(8-10)20-14(19-11)15(16,17)18/h5-6,8-9H,2-4,7H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyXBZDNODQYWMHQJ-VIFPVBQESA-N
XLogP3.60
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 92614119
3H-benzimidazol-5-yl-(2-methylpiperidin-1-yl)methanone
CID 18847477
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741069
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
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
1H-indazol-5-yl-(2-methylpiperidin-1-yl)methanone
CID 110485432
[(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
1H-indazol-6-yl-(2-methylpyrrolidin-1-yl)methanone
CID 62906843
(2,3-dimethyl-1H-indol-5-yl)-(2-methylpiperidin-1-yl)methanone
CID 43397948

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (CID 95741065) is [(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is C[C@H]1CCCCN1C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of [(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The InChIKey is XBZDNODQYWMHQJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-9-4-2-3-7-21(9)13(22)10-5-6-11-12(8-10)20-14(19-11)15(16,17)18/h5-6,8-9H,2-4,7H2,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of [(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone has a molecular weight of 311.31 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 95741065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).