2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

C58H70ClF3N8O8 — CID 87336000

About 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 87336000) has the molecular formula C58H70ClF3N8O8 and a molecular weight of 1099.69 g/mol. Its IUPAC name is 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 87336000
• Molecular Formula: C58H70ClF3N8O8
• Molecular Weight: 1099.69 g/mol
• Exact Mass: 1098.50
• IUPAC Name: 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1C#N.CCC(NC(C)=O)c1nc(-c2ccc(CC(CCO)c3c(C(N)=O)ccc(OC(C)C(F)(F)F)c3Cl)cc2)cn1CC
• InChI: InChI=1S/C30H36ClF3N4O4.C28H34N4O4/c1-5-23(36-18(4)40)29-37-24(16-38(29)6-2)20-9-7-19(8-10-20)15-21(13-14-39)26-22(28(35)41)11-12-25(27(26)31)42-17(3)30(32,33)34;1-18(2)36-25-11-10-21(15-22(25)16-29)26(34)30-23(12-13-33)14-19-6-8-20(9-7-19)24-17-32(5)27(31-24)28(3,4)35/h7-12,16-17,21,23,39H,5-6,13-15H2,1-4H3,(H2,35,41)(H,36,40);6-11,15,17-18,23,33,35H,12-14H2,1-5H3,(H,30,34)
• InChIKey: UAAPCCKHWCYOOF-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 239.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.69
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?

The IUPAC name of 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (CID 87336000) is 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1C#N.CCC(NC(C)=O)c1nc(-c2ccc(CC(CCO)c3c(C(N)=O)ccc(OC(C)C(F)(F)F)c3Cl)cc2)cn1CC.

What is the InChIKey of 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?

The InChIKey is UAAPCCKHWCYOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF3N4O4.C28H34N4O4/c1-5-23(36-18(4)40)29-37-24(16-38(29)6-2)20-9-7-19(8-10-20)15-21(13-14-39)26-22(28(35)41)11-12-25(27(26)31)42-17(3)30(32,33)34;1-18(2)36-25-11-10-21(15-22(25)16-29)26(34)30-23(12-13-33)14-19-6-8-20(9-7-19)24-17-32(5)27(31-24)28(3,4)35/h7-12,16-17,21,23,39H,5-6,13-15H2,1-4H3,(H2,35,41)(H,36,40);6-11,15,17-18,23,33,35H,12-14H2,1-5H3,(H,30,34).

What are the key properties of 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide?

2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 1099.69 g/mol, XLogP of 9.64, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-(1-acetamidopropyl)-1-ethylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 87336000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).