1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

C21H20BrF3N4O3 — CID 171091085

IUPAC1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(Oc2ccc(NC(=O)Nc3ccc(Br)c4cnoc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H20BrF3N4O3/c1-29-8-6-13(7-9-29)31-18-5-2-12(10-15(18)21(23,24)25)27-20(30)28-17-4-3-16(22)14-11-26-32-19(14)17/h2-5,10-11,13H,6-9H2,1H3,(H2,27,28,30)
InChIKeyCTUYVCBEUGBYGF-UHFFFAOYSA-N
MW513.31 g/mol
LogP5.73
Rot. Bonds4

About 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 171091085) has the molecular formula C21H20BrF3N4O3 and a molecular weight of 513.31 g/mol. Its IUPAC name is 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
PubChem CID171091085
Molecular FormulaC21H20BrF3N4O3
Molecular Weight513.31 g/mol
Exact Mass512.07
IUPAC Name1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCC(Oc2ccc(NC(=O)Nc3ccc(Br)c4cnoc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H20BrF3N4O3/c1-29-8-6-13(7-9-29)31-18-5-2-12(10-15(18)21(23,24)25)27-20(30)28-17-4-3-16(22)14-11-26-32-19(14)17/h2-5,10-11,13H,6-9H2,1H3,(H2,27,28,30)
InChIKeyCTUYVCBEUGBYGF-UHFFFAOYSA-N
XLogP5.73
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.31
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 171091085) is 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is CN1CCC(Oc2ccc(NC(=O)Nc3ccc(Br)c4cnoc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CTUYVCBEUGBYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O3/c1-29-8-6-13(7-9-29)31-18-5-2-12(10-15(18)21(23,24)25)27-20(30)28-17-4-3-16(22)14-11-26-32-19(14)17/h2-5,10-11,13H,6-9H2,1H3,(H2,27,28,30).
What are the key properties of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 513.31 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171091085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).