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

C22H14F6N4O — CID 140539307

IUPAC[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea
SMILESNC(=O)Nc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(F)cc(F)cc2F)c1
InChIInChI=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)
InChIKeyBCVDYYXYDABIIR-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.68
Rot. Bonds4

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 CID140539307
Molecular FormulaC22H14F6N4O
Molecular Weight464.37 g/mol
Exact Mass464.11
IUPAC Name[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]urea
SMILESNC(=O)Nc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(F)cc(F)cc2F)c1
InChIInChI=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)
InChIKeyBCVDYYXYDABIIR-UHFFFAOYSA-N
XLogP5.68
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).