1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C22H14F6N4O — CID 53492246

IUPAC1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ncc3c(C(F)(F)F)cccc32)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F6N4O/c23-21(24,25)13-4-6-14(7-5-13)30-20(33)31-15-8-10-16(11-9-15)32-19-3-1-2-18(22(26,27)28)17(19)12-29-32/h1-12H,(H2,30,31,33)
InChIKeySDYSXSKAMWBYBP-UHFFFAOYSA-N
MW464.37 g/mol
LogP6.71
Rot. Bonds3

About 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 53492246) has the molecular formula C22H14F6N4O and a molecular weight of 464.37 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID53492246
Molecular FormulaC22H14F6N4O
Molecular Weight464.37 g/mol
Exact Mass464.11
IUPAC Name1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ncc3c(C(F)(F)F)cccc32)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H14F6N4O/c23-21(24,25)13-4-6-14(7-5-13)30-20(33)31-15-8-10-16(11-9-15)32-19-3-1-2-18(22(26,27)28)17(19)12-29-32/h1-12H,(H2,30,31,33)
InChIKeySDYSXSKAMWBYBP-UHFFFAOYSA-N
XLogP6.71
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 53492246) is 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-n2ncc3c(C(F)(F)F)cccc32)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is SDYSXSKAMWBYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O/c23-21(24,25)13-4-6-14(7-5-13)30-20(33)31-15-8-10-16(11-9-15)32-19-3-1-2-18(22(26,27)28)17(19)12-29-32/h1-12H,(H2,30,31,33).
What are the key properties of 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 464.37 g/mol, XLogP of 6.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 53492246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).