2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide

C36H37ClFN5O5 — CID 142644950

About 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide

2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide (PubChem CID 142644950) has the molecular formula C36H37ClFN5O5 and a molecular weight of 674.17 g/mol. Its IUPAC name is 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide
• PubChem CID: 142644950
• Molecular Formula: C36H37ClFN5O5
• Molecular Weight: 674.17 g/mol
• Exact Mass: 673.25
• IUPAC Name: 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide
• SMILES: C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2N(C(=O)CN)C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H](C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C36H37ClFN5O5/c1-24-21-42(25(2)20-41(24)22-26-8-11-28(38)12-9-26)35(45)23-47-33-17-10-27(37)18-32(33)43(34(44)19-39)36(46)40-29-13-15-31(16-14-29)48-30-6-4-3-5-7-30/h3-18,24-25H,19-23,39H2,1-2H3,(H,40,46)/t24-,25+/m1/s1
• InChIKey: AYGGSPTWDHHLHI-RPBOFIJWSA-N
• XLogP: 6.30
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.17
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide?

The IUPAC name of 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide (CID 142644950) is 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide.

What is the SMILES notation for 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide?

The canonical SMILES for 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide is C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2N(C(=O)CN)C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H](C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide?

The InChIKey is AYGGSPTWDHHLHI-RPBOFIJWSA-N. The full InChI is InChI=1S/C36H37ClFN5O5/c1-24-21-42(25(2)20-41(24)22-26-8-11-28(38)12-9-26)35(45)23-47-33-17-10-27(37)18-32(33)43(34(44)19-39)36(46)40-29-13-15-31(16-14-29)48-30-6-4-3-5-7-30/h3-18,24-25H,19-23,39H2,1-2H3,(H,40,46)/t24-,25+/m1/s1.

What are the key properties of 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide?

2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide has a molecular weight of 674.17 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-phenoxyphenyl)carbamoyl]acetamide is sourced from PubChem (CID 142644950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).