[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C21H19F3N4O2 — CID 108547387

IUPAC[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-5-2-14(3-6-16)19(29)27-8-1-9-28(11-10-27)20(30)15-4-7-17-18(12-15)26-13-25-17/h2-7,12-13H,1,8-11H2,(H,25,26)
InChIKeyFUWNHGAWMGUEIX-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.57
Rot. Bonds2

About [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 108547387) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID108547387
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)16-5-2-14(3-6-16)19(29)27-8-1-9-28(11-10-27)20(30)15-4-7-17-18(12-15)26-13-25-17/h2-7,12-13H,1,8-11H2,(H,25,26)
InChIKeyFUWNHGAWMGUEIX-UHFFFAOYSA-N
XLogP3.57
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108554556
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]piperazin-1-yl]methanone
CID 141146163
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453817
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069

Frequently Asked Questions

What is the IUPAC name of [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 108547387) is [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is FUWNHGAWMGUEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)16-5-2-14(3-6-16)19(29)27-8-1-9-28(11-10-27)20(30)15-4-7-17-18(12-15)26-13-25-17/h2-7,12-13H,1,8-11H2,(H,25,26).
What are the key properties of [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 416.40 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 108547387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).