3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

C17H21F3N4O — CID 55849763

IUPAC3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)12-23-8-3-9-24(11-10-23)16(25)7-6-15-21-13-4-1-2-5-14(13)22-15/h1-2,4-5H,3,6-12H2,(H,21,22)
InChIKeyHZWNJUIMLPUIEB-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.59
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55849763) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID55849763
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)12-23-8-3-9-24(11-10-23)16(25)7-6-15-21-13-4-1-2-5-14(13)22-15/h1-2,4-5H,3,6-12H2,(H,21,22)
InChIKeyHZWNJUIMLPUIEB-UHFFFAOYSA-N
XLogP2.59
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one (CID 55849763) is 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is HZWNJUIMLPUIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c18-17(19,20)12-23-8-3-9-24(11-10-23)16(25)7-6-15-21-13-4-1-2-5-14(13)22-15/h1-2,4-5H,3,6-12H2,(H,21,22).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 354.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55849763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).