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

C25H26F3N5O5S — CID 126688321

IUPACN-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C25H26F3N5O5S/c1-39(36,37)31-9-7-18(8-10-31)33-21-6-5-19(32-11-12-38-15-22(32)34)14-20(21)29-24(33)30-23(35)16-3-2-4-17(13-16)25(26,27)28/h2-6,13-14,18H,7-12,15H2,1H3,(H,29,30,35)
InChIKeyJGKXGCQKXZUPHF-UHFFFAOYSA-N
MW565.57 g/mol
LogP3.27
Rot. Bonds5

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

N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688321) has the molecular formula C25H26F3N5O5S and a molecular weight of 565.57 g/mol. Its IUPAC name is N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688321
Molecular FormulaC25H26F3N5O5S
Molecular Weight565.57 g/mol
Exact Mass565.16
IUPAC NameN-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C25H26F3N5O5S/c1-39(36,37)31-9-7-18(8-10-31)33-21-6-5-19(32-11-12-38-15-22(32)34)14-20(21)29-24(33)30-23(35)16-3-2-4-17(13-16)25(26,27)28/h2-6,13-14,18H,7-12,15H2,1H3,(H,29,30,35)
InChIKeyJGKXGCQKXZUPHF-UHFFFAOYSA-N
XLogP3.27
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688321) is N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is JGKXGCQKXZUPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O5S/c1-39(36,37)31-9-7-18(8-10-31)33-21-6-5-19(32-11-12-38-15-22(32)34)14-20(21)29-24(33)30-23(35)16-3-2-4-17(13-16)25(26,27)28/h2-6,13-14,18H,7-12,15H2,1H3,(H,29,30,35).
What are the key properties of N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 565.57 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylsulfonylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).