N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

C53H58ClF4N7O9S — CID 87336291

About N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide

N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 87336291) has the molecular formula C53H58ClF4N7O9S and a molecular weight of 1080.60 g/mol. Its IUPAC name is N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 87336291
• Molecular Formula: C53H58ClF4N7O9S
• Molecular Weight: 1080.60 g/mol
• Exact Mass: 1079.36
• IUPAC Name: N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(S(C)(=O)=O)n3)cc2)cc1C#N.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2F)nc1C(C)=O
• InChI: InChI=1S/C27H28ClF4N3O4.C26H30N4O5S/c1-4-35-14-23(34-25(35)15(2)37)20-7-5-17(12-22(20)29)11-19(9-10-36)33-26(38)18-6-8-24(21(28)13-18)39-16(3)27(30,31)32;1-17(2)35-24-10-9-20(14-21(24)15-27)25(32)28-22(11-12-31)13-18-5-7-19(8-6-18)23-16-30(3)26(29-23)36(4,33)34/h5-8,12-14,16,19,36H,4,9-11H2,1-3H3,(H,33,38);5-10,14,16-17,22,31H,11-13H2,1-4H3,(H,28,32)
• InChIKey: LWEBYQPMOQQQMT-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 227.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.60
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (CID 87336291) is N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.

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

The canonical SMILES for N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(S(C)(=O)=O)n3)cc2)cc1C#N.CCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2F)nc1C(C)=O.

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

The InChIKey is LWEBYQPMOQQQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N3O4.C26H30N4O5S/c1-4-35-14-23(34-25(35)15(2)37)20-7-5-17(12-22(20)29)11-19(9-10-36)33-26(38)18-6-8-24(21(28)13-18)39-16(3)27(30,31)32;1-17(2)35-24-10-9-20(14-21(24)15-27)25(32)28-22(11-12-31)13-18-5-7-19(8-6-18)23-16-30(3)26(29-23)36(4,33)34/h5-8,12-14,16,19,36H,4,9-11H2,1-3H3,(H,33,38);5-10,14,16-17,22,31H,11-13H2,1-4H3,(H,28,32).

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

N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 1080.60 g/mol, XLogP of 8.49, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)-3-fluorophenyl]-4-hydroxybutan-2-yl]-3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzamide;3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-methylsulfonylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 87336291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).