N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide

C29H36ClF5N4O2 — CID 87900648

About N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide

N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide (PubChem CID 87900648) has the molecular formula C29H36ClF5N4O2 and a molecular weight of 603.08 g/mol. Its IUPAC name is N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide
• PubChem CID: 87900648
• Molecular Formula: C29H36ClF5N4O2
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.24
• IUPAC Name: N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide
• SMILES: CCCC1CN(C(Cc2ccc(Cl)cc2)CN(CCF)C(=O)C(F)(F)F)CCN1C(=O)C(N)Cc1ccc(F)cc1
• InChI: InChI=1S/C29H36ClF5N4O2/c1-2-3-24-18-37(14-15-39(24)27(40)26(36)17-21-6-10-23(32)11-7-21)25(16-20-4-8-22(30)9-5-20)19-38(13-12-31)28(41)29(33,34)35/h4-11,24-26H,2-3,12-19,36H2,1H3
• InChIKey: JNSXQBVIAJOVSC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 69.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide?

The IUPAC name of N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide (CID 87900648) is N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide.

What is the SMILES notation for N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide?

The canonical SMILES for N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide is CCCC1CN(C(Cc2ccc(Cl)cc2)CN(CCF)C(=O)C(F)(F)F)CCN1C(=O)C(N)Cc1ccc(F)cc1.

What is the InChIKey of N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide?

The InChIKey is JNSXQBVIAJOVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF5N4O2/c1-2-3-24-18-37(14-15-39(24)27(40)26(36)17-21-6-10-23(32)11-7-21)25(16-20-4-8-22(30)9-5-20)19-38(13-12-31)28(41)29(33,34)35/h4-11,24-26H,2-3,12-19,36H2,1H3.

What are the key properties of N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide?

N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide has a molecular weight of 603.08 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide is sourced from PubChem (CID 87900648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).