3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide

C24H25F3N4O4 — CID 126689291

IUPAC3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide
SMILESCN1CCOC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CC(C)(F)CO)C1=O
InChIInChI=1S/C24H25F3N4O4/c1-24(27,13-32)12-31-18-7-6-14(19-22(34)30(2)8-9-35-19)11-17(18)28-23(31)29-21(33)16-5-3-4-15(10-16)20(25)26/h3-7,10-11,19-20,32H,8-9,12-13H2,1-2H3,(H,28,29,33)
InChIKeyCBUXXGNSKOYFML-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.48
Rot. Bonds7

About 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide (PubChem CID 126689291) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide
PubChem CID126689291
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide
SMILESCN1CCOC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CC(C)(F)CO)C1=O
InChIInChI=1S/C24H25F3N4O4/c1-24(27,13-32)12-31-18-7-6-14(19-22(34)30(2)8-9-35-19)11-17(18)28-23(31)29-21(33)16-5-3-4-15(10-16)20(25)26/h3-7,10-11,19-20,32H,8-9,12-13H2,1-2H3,(H,28,29,33)
InChIKeyCBUXXGNSKOYFML-UHFFFAOYSA-N
XLogP3.48
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide (CID 126689291) is 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide is CN1CCOC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CC(C)(F)CO)C1=O.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide?
The InChIKey is CBUXXGNSKOYFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-24(27,13-32)12-31-18-7-6-14(19-22(34)30(2)8-9-35-19)11-17(18)28-23(31)29-21(33)16-5-3-4-15(10-16)20(25)26/h3-7,10-11,19-20,32H,8-9,12-13H2,1-2H3,(H,28,29,33).
What are the key properties of 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide has a molecular weight of 490.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(4-methyl-3-oxomorpholin-2-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126689291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).