3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C25H28ClF3N4O6 — CID 146053815

About 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053815) has the molecular formula C25H28ClF3N4O6 and a molecular weight of 572.97 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146053815
• Molecular Formula: C25H28ClF3N4O6
• Molecular Weight: 572.97 g/mol
• Exact Mass: 572.16
• IUPAC Name: 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)NC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27ClN4O4.C2HF3O2/c1-15(2)25-21(29)14-27-9-11-28(12-10-27)20-8-5-17(23(31)32)13-19(20)26-22(30)16-3-6-18(24)7-4-16;3-2(4,5)1(6)7/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,31,32);(H,6,7)
• InChIKey: NSPLIDVAVYSEBH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.97
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146053815) is 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CC(C)NC(=O)CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NSPLIDVAVYSEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4.C2HF3O2/c1-15(2)25-21(29)14-27-9-11-28(12-10-27)20-8-5-17(23(31)32)13-19(20)26-22(30)16-3-6-18(24)7-4-16;3-2(4,5)1(6)7/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,31,32);(H,6,7).

What are the key properties of 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 572.97 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).