3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide

C95H97F6N17O18S — CID 160541143

About 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide

3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide (PubChem CID 160541143) has the molecular formula C95H97F6N17O18S and a molecular weight of 1910.98 g/mol. Its IUPAC name is 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide
• PubChem CID: 160541143
• Molecular Formula: C95H97F6N17O18S
• Molecular Weight: 1910.98 g/mol
• Exact Mass: 1909.68
• IUPAC Name: 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide
• SMILES: C[C@H](CCO)n1c(NC(=O)c2cccc(S(C)(=O)=O)c2)nc2cc(N3CCOCC3=O)ccc21.N#Cc1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2C2CCC(O)CC2)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CC1(CO)CC1)c1cc(F)cc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCCO)c1cccc(C(F)F)c1
• InChI: InChI=1S/C25H25N5O4.C24H22F4N4O4.C23H24F2N4O4.C23H26N4O6S/c26-14-16-2-1-3-17(12-16)24(33)28-25-27-21-13-19(29-10-11-34-15-23(29)32)6-9-22(21)30(25)18-4-7-20(31)8-5-18;25-16-8-14(7-15(9-16)24(26,27)28)21(35)30-22-29-18-10-17(31-5-6-36-11-20(31)34)1-2-19(18)32(22)12-23(13-33)3-4-23;24-21(25)15-4-3-5-16(12-15)22(32)27-23-26-18-13-17(28-9-11-33-14-20(28)31)6-7-19(18)29(23)8-1-2-10-30;1-15(8-10-28)27-20-7-6-17(26-9-11-33-14-21(26)29)13-19(20)24-23(27)25-22(30)16-4-3-5-18(12-16)34(2,31)32/h1-3,6,9,12-13,18,20,31H,4-5,7-8,10-11,15H2,(H,27,28,33);1-2,7-10,33H,3-6,11-13H2,(H,29,30,35);3-7,12-13,21,30H,1-2,8-11,14H2,(H,26,27,32);3-7,12-13,15,28H,8-11,14H2,1-2H3,(H,24,25,30)/t;;;15-/m...1/s1
• InChIKey: QWUMXKAQRAPJGW-HKLCZZMFSA-N
• XLogP: 11.94
• TPSA: 444.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1910.98
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide?

The IUPAC name of 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide (CID 160541143) is 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide.

What is the SMILES notation for 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide?

The canonical SMILES for 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide is C[C@H](CCO)n1c(NC(=O)c2cccc(S(C)(=O)=O)c2)nc2cc(N3CCOCC3=O)ccc21.N#Cc1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2C2CCC(O)CC2)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CC1(CO)CC1)c1cc(F)cc(C(F)(F)F)c1.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCCO)c1cccc(C(F)F)c1.

What is the InChIKey of 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide?

The InChIKey is QWUMXKAQRAPJGW-HKLCZZMFSA-N. The full InChI is InChI=1S/C25H25N5O4.C24H22F4N4O4.C23H24F2N4O4.C23H26N4O6S/c26-14-16-2-1-3-17(12-16)24(33)28-25-27-21-13-19(29-10-11-34-15-23(29)32)6-9-22(21)30(25)18-4-7-20(31)8-5-18;25-16-8-14(7-15(9-16)24(26,27)28)21(35)30-22-29-18-10-17(31-5-6-36-11-20(31)34)1-2-19(18)32(22)12-23(13-33)3-4-23;24-21(25)15-4-3-5-16(12-15)22(32)27-23-26-18-13-17(28-9-11-33-14-20(28)31)6-7-19(18)29(23)8-1-2-10-30;1-15(8-10-28)27-20-7-6-17(26-9-11-33-14-21(26)29)13-19(20)24-23(27)25-22(30)16-4-3-5-18(12-16)34(2,31)32/h1-3,6,9,12-13,18,20,31H,4-5,7-8,10-11,15H2,(H,27,28,33);1-2,7-10,33H,3-6,11-13H2,(H,29,30,35);3-7,12-13,21,30H,1-2,8-11,14H2,(H,26,27,32);3-7,12-13,15,28H,8-11,14H2,1-2H3,(H,24,25,30)/t;;;15-/m...1/s1.

What are the key properties of 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide?

3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide has a molecular weight of 1910.98 g/mol, XLogP of 11.94, 25 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(4-hydroxybutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-fluoro-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide;N-[1-[(2R)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 160541143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).