[2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate

C48H47BrClF2N5O7 — CID 91049398

About [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate

[2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate (PubChem CID 91049398) has the molecular formula C48H47BrClF2N5O7 and a molecular weight of 959.28 g/mol. Its IUPAC name is [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate.

Molecular Properties

• Compound Name: [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
• PubChem CID: 91049398
• Molecular Formula: C48H47BrClF2N5O7
• Molecular Weight: 959.28 g/mol
• Exact Mass: 957.23
• IUPAC Name: [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
• SMILES: N#CCCC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Br)cc2CC(=O)OC(=O)C(N)c2cc(Cl)ccc2OCC(=O)N2CCC(C#N)(Cc3ccc(F)cc3)CC2)CC1
• InChI: InChI=1S/C48H47BrClF2N5O7/c49-35-6-12-40(62-29-42(58)56-20-15-47(16-21-56,14-1-19-53)27-32-2-8-37(51)9-3-32)34(24-35)25-44(60)64-46(61)45(55)39-26-36(50)7-13-41(39)63-30-43(59)57-22-17-48(31-54,18-23-57)28-33-4-10-38(52)11-5-33/h2-13,24,26,45H,1,14-18,20-23,25,27-30,55H2
• InChIKey: RCHQJGFMNWDQCJ-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 176.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.28
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?

The IUPAC name of [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate (CID 91049398) is [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate.

What is the SMILES notation for [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?

The canonical SMILES for [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate is N#CCCC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Br)cc2CC(=O)OC(=O)C(N)c2cc(Cl)ccc2OCC(=O)N2CCC(C#N)(Cc3ccc(F)cc3)CC2)CC1.

What is the InChIKey of [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?

The InChIKey is RCHQJGFMNWDQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47BrClF2N5O7/c49-35-6-12-40(62-29-42(58)56-20-15-47(16-21-56,14-1-19-53)27-32-2-8-37(51)9-3-32)34(24-35)25-44(60)64-46(61)45(55)39-26-36(50)7-13-41(39)63-30-43(59)57-22-17-48(31-54,18-23-57)28-33-4-10-38(52)11-5-33/h2-13,24,26,45H,1,14-18,20-23,25,27-30,55H2.

What are the key properties of [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate?

[2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate has a molecular weight of 959.28 g/mol, XLogP of 7.98, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 91049398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).