3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C25H27F2N5O5S — CID 126688244

IUPAC3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCS(=O)(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C25H27F2N5O5S/c1-38(35,36)30-9-7-18(8-10-30)32-21-6-5-19(31-11-12-37-15-22(31)33)14-20(21)28-25(32)29-24(34)17-4-2-3-16(13-17)23(26)27/h2-6,13-14,18,23H,7-12,15H2,1H3,(H,28,29,34)
InChIKeyQQFRGTLBENVUCM-UHFFFAOYSA-N
MW547.58 g/mol
LogP3.19
Rot. Bonds6

About 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688244) has the molecular formula C25H27F2N5O5S and a molecular weight of 547.58 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688244
Molecular FormulaC25H27F2N5O5S
Molecular Weight547.58 g/mol
Exact Mass547.17
IUPAC Name3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCS(=O)(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C25H27F2N5O5S/c1-38(35,36)30-9-7-18(8-10-30)32-21-6-5-19(31-11-12-37-15-22(31)33)14-20(21)28-25(32)29-24(34)17-4-2-3-16(13-17)23(26)27/h2-6,13-14,18,23H,7-12,15H2,1H3,(H,28,29,34)
InChIKeyQQFRGTLBENVUCM-UHFFFAOYSA-N
XLogP3.19
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688244) is 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is CS(=O)(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is QQFRGTLBENVUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O5S/c1-38(35,36)30-9-7-18(8-10-30)32-21-6-5-19(31-11-12-37-15-22(31)33)14-20(21)28-25(32)29-24(34)17-4-2-3-16(13-17)23(26)27/h2-6,13-14,18,23H,7-12,15H2,1H3,(H,28,29,34).
What are the key properties of 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 547.58 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).