2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide

C26H34F2N6O2 — CID 156551079

About 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide

2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide (PubChem CID 156551079) has the molecular formula C26H34F2N6O2 and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 156551079
• Molecular Formula: C26H34F2N6O2
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.27
• IUPAC Name: 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide
• SMILES: CC(NC(=O)c1ccccc1F)C(=O)Nc1cc(F)ccc1N1CCN(CCN2CCNCC2)CC1
• InChI: InChI=1S/C26H34F2N6O2/c1-19(30-26(36)21-4-2-3-5-22(21)28)25(35)31-23-18-20(27)6-7-24(23)34-16-14-33(15-17-34)13-12-32-10-8-29-9-11-32/h2-7,18-19,29H,8-17H2,1H3,(H,30,36)(H,31,35)
• InChIKey: CHKBRTDAFWMLTD-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 79.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide (CID 156551079) is 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccccc1F)C(=O)Nc1cc(F)ccc1N1CCN(CCN2CCNCC2)CC1.

What is the InChIKey of 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide?

The InChIKey is CHKBRTDAFWMLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O2/c1-19(30-26(36)21-4-2-3-5-22(21)28)25(35)31-23-18-20(27)6-7-24(23)34-16-14-33(15-17-34)13-12-32-10-8-29-9-11-32/h2-7,18-19,29H,8-17H2,1H3,(H,30,36)(H,31,35).

What are the key properties of 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide?

2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide has a molecular weight of 500.59 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[5-fluoro-2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]anilino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 156551079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).