[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea

C22H14F6N4O — CID 140539307

About [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea

[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea (PubChem CID 140539307) has the molecular formula C22H14F6N4O and a molecular weight of 464.37 g/mol. Its IUPAC name is [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea
• PubChem CID: 140539307
• Molecular Formula: C22H14F6N4O
• Molecular Weight: 464.37 g/mol
• Exact Mass: 464.11
• IUPAC Name: [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea
• SMILES: NC(=O)Nc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(F)cc(F)cc2F)c1
• InChI: InChI=1S/C22H14F6N4O/c23-12-8-17(24)15(18(25)9-12)10-32-20(11-3-1-4-13(7-11)30-21(29)33)14-5-2-6-16(19(14)31-32)22(26,27)28/h1-9H,10H2,(H3,29,30,33)
• InChIKey: BCVDYYXYDABIIR-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.37
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea?

The IUPAC name of [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea (CID 140539307) is [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea.

What is the SMILES notation for [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea?

The canonical SMILES for [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea is NC(=O)Nc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(F)cc(F)cc2F)c1.

What is the InChIKey of [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea?

The InChIKey is BCVDYYXYDABIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O/c23-12-8-17(24)15(18(25)9-12)10-32-20(11-3-1-4-13(7-11)30-21(29)33)14-5-2-6-16(19(14)31-32)22(26,27)28/h1-9H,10H2,(H3,29,30,33).

What are the key properties of [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea?

[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea has a molecular weight of 464.37 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea is sourced from PubChem (CID 140539307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).