1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C18H19F3N4O2 — CID 74245518

IUPAC1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3nc(C(F)(F)F)[nH]c3c1)C2
InChIInChI=1S/C18H19F3N4O2/c1-10(26)24-7-11-2-4-13(9-24)25(8-11)16(27)12-3-5-14-15(6-12)23-17(22-14)18(19,20)21/h3,5-6,11,13H,2,4,7-9H2,1H3,(H,22,23)/t11-,13+/m0/s1
InChIKeyNMJZSUVSMQVRHR-WCQYABFASA-N
MW380.37 g/mol
LogP2.66
Rot. Bonds1

About 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 74245518) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID74245518
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3nc(C(F)(F)F)[nH]c3c1)C2
InChIInChI=1S/C18H19F3N4O2/c1-10(26)24-7-11-2-4-13(9-24)25(8-11)16(27)12-3-5-14-15(6-12)23-17(22-14)18(19,20)21/h3,5-6,11,13H,2,4,7-9H2,1H3,(H,22,23)/t11-,13+/m0/s1
InChIKeyNMJZSUVSMQVRHR-WCQYABFASA-N
XLogP2.66
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741065
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 95741069
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130081
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 92614119
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227
(1R,5R)-6-(2H-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72935256
1-[(1R,5S)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130249
[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 125017299
[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 164696167

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 74245518) is 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc3nc(C(F)(F)F)[nH]c3c1)C2.
What is the InChIKey of 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is NMJZSUVSMQVRHR-WCQYABFASA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-10(26)24-7-11-2-4-13(9-24)25(8-11)16(27)12-3-5-14-15(6-12)23-17(22-14)18(19,20)21/h3,5-6,11,13H,2,4,7-9H2,1H3,(H,22,23)/t11-,13+/m0/s1.
What are the key properties of 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 380.37 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 74245518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).