3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide

C28H33ClF4N4O3 — CID 87900719

About 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide

3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide (PubChem CID 87900719) has the molecular formula C28H33ClF4N4O3 and a molecular weight of 585.04 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide
• PubChem CID: 87900719
• Molecular Formula: C28H33ClF4N4O3
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.22
• IUPAC Name: 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide
• SMILES: CCCC1CN(C(Cc2ccc(Cl)cc2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C28H33ClF4N4O3/c1-3-4-22-17-36(24(25(38)34-2)16-19-5-9-20(29)10-6-19)13-14-37(22)26(39)23(35-27(40)28(31,32)33)15-18-7-11-21(30)12-8-18/h5-12,22-24H,3-4,13-17H2,1-2H3,(H,34,38)(H,35,40)
• InChIKey: AFEPAEFYZCZVAE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide (CID 87900719) is 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide.

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

The canonical SMILES for 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide is CCCC1CN(C(Cc2ccc(Cl)cc2)C(=O)NC)CCN1C(=O)C(Cc1ccc(F)cc1)NC(=O)C(F)(F)F.

What is the InChIKey of 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide?

The InChIKey is AFEPAEFYZCZVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF4N4O3/c1-3-4-22-17-36(24(25(38)34-2)16-19-5-9-20(29)10-6-19)13-14-37(22)26(39)23(35-27(40)28(31,32)33)15-18-7-11-21(30)12-8-18/h5-12,22-24H,3-4,13-17H2,1-2H3,(H,34,38)(H,35,40).

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

3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide has a molecular weight of 585.04 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 87900719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).