1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone

C24H28F2N4O — CID 71044604

IUPAC1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone
SMILESCNC1CCN(c2nc3cc(C(C)=O)ccc3n2Cc2ccccc2C(C)(F)F)CC1
InChIInChI=1S/C24H28F2N4O/c1-16(31)17-8-9-22-21(14-17)28-23(29-12-10-19(27-3)11-13-29)30(22)15-18-6-4-5-7-20(18)24(2,25)26/h4-9,14,19,27H,10-13,15H2,1-3H3
InChIKeyHQYNXVRBSVTGFV-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.59
Rot. Bonds6

About 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone

1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone (PubChem CID 71044604) has the molecular formula C24H28F2N4O and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone
PubChem CID71044604
Molecular FormulaC24H28F2N4O
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone
SMILESCNC1CCN(c2nc3cc(C(C)=O)ccc3n2Cc2ccccc2C(C)(F)F)CC1
InChIInChI=1S/C24H28F2N4O/c1-16(31)17-8-9-22-21(14-17)28-23(29-12-10-19(27-3)11-13-29)30(22)15-18-6-4-5-7-20(18)24(2,25)26/h4-9,14,19,27H,10-13,15H2,1-3H3
InChIKeyHQYNXVRBSVTGFV-UHFFFAOYSA-N
XLogP4.59
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone?
The IUPAC name of 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone (CID 71044604) is 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone.
What is the SMILES notation for 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone?
The canonical SMILES for 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone is CNC1CCN(c2nc3cc(C(C)=O)ccc3n2Cc2ccccc2C(C)(F)F)CC1.
What is the InChIKey of 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone?
The InChIKey is HQYNXVRBSVTGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O/c1-16(31)17-8-9-22-21(14-17)28-23(29-12-10-19(27-3)11-13-29)30(22)15-18-6-4-5-7-20(18)24(2,25)26/h4-9,14,19,27H,10-13,15H2,1-3H3.
What are the key properties of 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone?
1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone has a molecular weight of 426.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-[4-(methylamino)piperidin-1-yl]benzimidazol-5-yl]ethanone is sourced from PubChem (CID 71044604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).