1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea

C19H13F3N4O2 — CID 44533664

IUPAC1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea
SMILESCc1nc2ccc(NC(=O)Nc3ccnc4ccc(C(F)(F)F)cc34)cc2o1
InChIInChI=1S/C19H13F3N4O2/c1-10-24-16-5-3-12(9-17(16)28-10)25-18(27)26-15-6-7-23-14-4-2-11(8-13(14)15)19(20,21)22/h2-9H,1H3,(H2,23,25,26,27)
InChIKeyBGEXADXFPJMZQX-UHFFFAOYSA-N
MW386.33 g/mol
LogP5.35
Rot. Bonds2

About 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea

1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea (PubChem CID 44533664) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea
PubChem CID44533664
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea
SMILESCc1nc2ccc(NC(=O)Nc3ccnc4ccc(C(F)(F)F)cc34)cc2o1
InChIInChI=1S/C19H13F3N4O2/c1-10-24-16-5-3-12(9-17(16)28-10)25-18(27)26-15-6-7-23-14-4-2-11(8-13(14)15)19(20,21)22/h2-9H,1H3,(H2,23,25,26,27)
InChIKeyBGEXADXFPJMZQX-UHFFFAOYSA-N
XLogP5.35
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea (CID 44533664) is 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea is Cc1nc2ccc(NC(=O)Nc3ccnc4ccc(C(F)(F)F)cc34)cc2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea?
The InChIKey is BGEXADXFPJMZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c1-10-24-16-5-3-12(9-17(16)28-10)25-18(27)26-15-6-7-23-14-4-2-11(8-13(14)15)19(20,21)22/h2-9H,1H3,(H2,23,25,26,27).
What are the key properties of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea?
1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea has a molecular weight of 386.33 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[6-(trifluoromethyl)quinolin-4-yl]urea is sourced from PubChem (CID 44533664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).