3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide

C22H23F3N4O2 — CID 44573769

IUPAC3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F3N4O2/c1-13(26-21(30)14-5-6-16(23)18(25)11-14)12-28-9-7-15(8-10-28)29-19-4-2-3-17(24)20(19)27-22(29)31/h2-6,11,13,15H,7-10,12H2,1H3,(H,26,30)(H,27,31)/t13-/m0/s1
InChIKeyXJRPOXWRHJABGE-ZDUSSCGKSA-N
MW432.45 g/mol
LogP3.20
Rot. Bonds5

About 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide

3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide (PubChem CID 44573769) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide
PubChem CID44573769
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F3N4O2/c1-13(26-21(30)14-5-6-16(23)18(25)11-14)12-28-9-7-15(8-10-28)29-19-4-2-3-17(24)20(19)27-22(29)31/h2-6,11,13,15H,7-10,12H2,1H3,(H,26,30)(H,27,31)/t13-/m0/s1
InChIKeyXJRPOXWRHJABGE-ZDUSSCGKSA-N
XLogP3.20
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide (CID 44573769) is 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide is C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide?
The InChIKey is XJRPOXWRHJABGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-13(26-21(30)14-5-6-16(23)18(25)11-14)12-28-9-7-15(8-10-28)29-19-4-2-3-17(24)20(19)27-22(29)31/h2-6,11,13,15H,7-10,12H2,1H3,(H,26,30)(H,27,31)/t13-/m0/s1.
What are the key properties of 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide?
3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide has a molecular weight of 432.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 44573769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).