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

C25H31ClFN5O4 — CID 22263874

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

2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide (PubChem CID 22263874) has the molecular formula C25H31ClFN5O4 and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
• PubChem CID: 22263874
• Molecular Formula: C25H31ClFN5O4
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
• SMILES: CC1CN(C(=O)COc2ccc(Cl)cc2NC(=O)CN(C)C(N)=O)C(C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H31ClFN5O4/c1-16-12-32(17(2)11-31(16)13-18-4-7-20(27)8-5-18)24(34)15-36-22-9-6-19(26)10-21(22)29-23(33)14-30(3)25(28)35/h4-10,16-17H,11-15H2,1-3H3,(H2,28,35)(H,29,33)
• InChIKey: OGCRPMAWSHREKZ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide (CID 22263874) is 2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide.

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

The canonical SMILES for 2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide is CC1CN(C(=O)COc2ccc(Cl)cc2NC(=O)CN(C)C(N)=O)C(C)CN1Cc1ccc(F)cc1.

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

The InChIKey is OGCRPMAWSHREKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O4/c1-16-12-32(17(2)11-31(16)13-18-4-7-20(27)8-5-18)24(34)15-36-22-9-6-19(26)10-21(22)29-23(33)14-30(3)25(28)35/h4-10,16-17H,11-15H2,1-3H3,(H2,28,35)(H,29,33).

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

2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide has a molecular weight of 520.01 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carbamoyl(methyl)amino]-N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide is sourced from PubChem (CID 22263874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).