N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

C27H25F5N4O2 — CID 45267615

About N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide

N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (PubChem CID 45267615) has the molecular formula C27H25F5N4O2 and a molecular weight of 532.51 g/mol. Its IUPAC name is N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
• PubChem CID: 45267615
• Molecular Formula: C27H25F5N4O2
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.19
• IUPAC Name: N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
• SMILES: CCN(CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F
• InChI: InChI=1S/C27H25F5N4O2/c1-3-35(25(37)20-6-4-5-7-22(20)29)16-26(38,27(30,31)32)15-33-23-12-17(2)13-24-21(23)14-34-36(24)19-10-8-18(28)9-11-19/h4-14,33,38H,3,15-16H2,1-2H3
• InChIKey: SPHIVBVCYHSZNE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?

The IUPAC name of N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide (CID 45267615) is N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide.

What is the SMILES notation for N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?

The canonical SMILES for N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide is CCN(CC(O)(CNc1cc(C)cc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F.

What is the InChIKey of N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?

The InChIKey is SPHIVBVCYHSZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O2/c1-3-35(25(37)20-6-4-5-7-22(20)29)16-26(38,27(30,31)32)15-33-23-12-17(2)13-24-21(23)14-34-36(24)19-10-8-18(28)9-11-19/h4-14,33,38H,3,15-16H2,1-2H3.

What are the key properties of N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide?

N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide has a molecular weight of 532.51 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-fluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 45267615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).