1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

C28H26ClF3N2O2 — CID 18987469

IUPAC1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H26ClF3N2O2/c1-15(2)18-9-7-10-19(16(3)4)25(18)33-27(35)34-26-24(21-14-17(29)12-13-23(21)36-26)20-8-5-6-11-22(20)28(30,31)32/h5-16H,1-4H3,(H2,33,34,35)
InChIKeyJQMCLWATWFMDAP-UHFFFAOYSA-N
MW514.98 g/mol
LogP9.66
Rot. Bonds5

About 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 18987469) has the molecular formula C28H26ClF3N2O2 and a molecular weight of 514.98 g/mol. Its IUPAC name is 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID18987469
Molecular FormulaC28H26ClF3N2O2
Molecular Weight514.98 g/mol
Exact Mass514.16
IUPAC Name1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C28H26ClF3N2O2/c1-15(2)18-9-7-10-19(16(3)4)25(18)33-27(35)34-26-24(21-14-17(29)12-13-23(21)36-26)20-8-5-6-11-22(20)28(30,31)32/h5-16H,1-4H3,(H2,33,34,35)
InChIKeyJQMCLWATWFMDAP-UHFFFAOYSA-N
XLogP9.66
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 18987469) is 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is JQMCLWATWFMDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N2O2/c1-15(2)18-9-7-10-19(16(3)4)25(18)33-27(35)34-26-24(21-14-17(29)12-13-23(21)36-26)20-8-5-6-11-22(20)28(30,31)32/h5-16H,1-4H3,(H2,33,34,35).
What are the key properties of 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 514.98 g/mol, XLogP of 9.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 18987469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).