3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide

C24H19F2N3O2 — CID 3581650

IUPAC3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)C(CC(=O)Nc2ccc(F)c(F)c2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H19F2N3O2/c1-14-6-8-15(9-7-14)23(31)17(24-28-20-4-2-3-5-21(20)29-24)13-22(30)27-16-10-11-18(25)19(26)12-16/h2-12,17H,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyFBOWDWHVUBUGIG-UHFFFAOYSA-N
MW419.43 g/mol
LogP5.14
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide

3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 3581650) has the molecular formula C24H19F2N3O2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID3581650
Molecular FormulaC24H19F2N3O2
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)C(CC(=O)Nc2ccc(F)c(F)c2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H19F2N3O2/c1-14-6-8-15(9-7-14)23(31)17(24-28-20-4-2-3-5-21(20)29-24)13-22(30)27-16-10-11-18(25)19(26)12-16/h2-12,17H,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyFBOWDWHVUBUGIG-UHFFFAOYSA-N
XLogP5.14
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide (CID 3581650) is 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)C(CC(=O)Nc2ccc(F)c(F)c2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is FBOWDWHVUBUGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2/c1-14-6-8-15(9-7-14)23(31)17(24-28-20-4-2-3-5-21(20)29-24)13-22(30)27-16-10-11-18(25)19(26)12-16/h2-12,17H,13H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 419.43 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-(3,4-difluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 3581650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).