2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide

C41H39F3N4O4 — CID 162586611

About 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide

2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide (PubChem CID 162586611) has the molecular formula C41H39F3N4O4 and a molecular weight of 708.78 g/mol. Its IUPAC name is 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide
• PubChem CID: 162586611
• Molecular Formula: C41H39F3N4O4
• Molecular Weight: 708.78 g/mol
• Exact Mass: 708.29
• IUPAC Name: 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide
• SMILES: N#Cc1ccc(NC(=O)C(O)(Cc2cccc(-c3cccc(C(=O)N4CCNCC4)c3)c2)C2CCC(C(=O)c3ccccc3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C41H39F3N4O4/c42-41(43,44)36-24-35(17-14-33(36)26-45)47-39(51)40(52,34-15-12-29(13-16-34)37(49)28-7-2-1-3-8-28)25-27-6-4-9-30(22-27)31-10-5-11-32(23-31)38(50)48-20-18-46-19-21-48/h1-11,14,17,22-24,29,34,46,52H,12-13,15-16,18-21,25H2,(H,47,51)
• InChIKey: UBYQFFGHJAPQEA-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 122.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.78
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide?

The IUPAC name of 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide (CID 162586611) is 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide.

What is the SMILES notation for 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide?

The canonical SMILES for 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide is N#Cc1ccc(NC(=O)C(O)(Cc2cccc(-c3cccc(C(=O)N4CCNCC4)c3)c2)C2CCC(C(=O)c3ccccc3)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide?

The InChIKey is UBYQFFGHJAPQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N4O4/c42-41(43,44)36-24-35(17-14-33(36)26-45)47-39(51)40(52,34-15-12-29(13-16-34)37(49)28-7-2-1-3-8-28)25-27-6-4-9-30(22-27)31-10-5-11-32(23-31)38(50)48-20-18-46-19-21-48/h1-11,14,17,22-24,29,34,46,52H,12-13,15-16,18-21,25H2,(H,47,51).

What are the key properties of 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide?

2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide has a molecular weight of 708.78 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide is sourced from PubChem (CID 162586611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).