propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate

C25H27F3N4O5 — CID 54819832

About propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate

propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate (PubChem CID 54819832) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate
• PubChem CID: 54819832
• Molecular Formula: C25H27F3N4O5
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.19
• IUPAC Name: propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate
• SMILES: CCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C25H27F3N4O5/c1-2-11-37-22(34)14-20-24(36)29-9-10-32(20)15-21(33)30-18-7-3-5-16(12-18)23(35)31-19-8-4-6-17(13-19)25(26,27)28/h3-8,12-13,20H,2,9-11,14-15H2,1H3,(H,29,36)(H,30,33)(H,31,35)
• InChIKey: BUHWZQZCLMAEBQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate?

The IUPAC name of propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate (CID 54819832) is propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate.

What is the SMILES notation for propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate?

The canonical SMILES for propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate is CCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate?

The InChIKey is BUHWZQZCLMAEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5/c1-2-11-37-22(34)14-20-24(36)29-9-10-32(20)15-21(33)30-18-7-3-5-16(12-18)23(35)31-19-8-4-6-17(13-19)25(26,27)28/h3-8,12-13,20H,2,9-11,14-15H2,1H3,(H,29,36)(H,30,33)(H,31,35).

What are the key properties of propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate?

propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate has a molecular weight of 520.51 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54819832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).