1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C23H19BrF3N3O4 — CID 68533892

IUPAC1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)Cc2cccc(Oc3ncc(Br)cc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2O1
InChIInChI=1S/C23H19BrF3N3O4/c1-22(2)11-13-4-3-5-18(19(13)34-22)32-20-17(10-14(24)12-28-20)30-21(31)29-15-6-8-16(9-7-15)33-23(25,26)27/h3-10,12H,11H2,1-2H3,(H2,29,30,31)
InChIKeyLDCMEGHJODKBKI-UHFFFAOYSA-N
MW538.32 g/mol
LogP6.89
Rot. Bonds5

About 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68533892) has the molecular formula C23H19BrF3N3O4 and a molecular weight of 538.32 g/mol. Its IUPAC name is 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68533892
Molecular FormulaC23H19BrF3N3O4
Molecular Weight538.32 g/mol
Exact Mass537.05
IUPAC Name1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)Cc2cccc(Oc3ncc(Br)cc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2O1
InChIInChI=1S/C23H19BrF3N3O4/c1-22(2)11-13-4-3-5-18(19(13)34-22)32-20-17(10-14(24)12-28-20)30-21(31)29-15-6-8-16(9-7-15)33-23(25,26)27/h3-10,12H,11H2,1-2H3,(H2,29,30,31)
InChIKeyLDCMEGHJODKBKI-UHFFFAOYSA-N
XLogP6.89
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.32
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68533892) is 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)Cc2cccc(Oc3ncc(Br)cc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2O1.
What is the InChIKey of 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is LDCMEGHJODKBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N3O4/c1-22(2)11-13-4-3-5-18(19(13)34-22)32-20-17(10-14(24)12-28-20)30-21(31)29-15-6-8-16(9-7-15)33-23(25,26)27/h3-10,12H,11H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 538.32 g/mol, XLogP of 6.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68533892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).