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

C22H22BrF3N4O3 — CID 171091190

IUPAC1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(Oc2ccc(NC(=O)Nc3ccc(Br)c4cnoc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H22BrF3N4O3/c1-2-30-9-7-14(8-10-30)32-19-6-3-13(11-16(19)22(24,25)26)28-21(31)29-18-5-4-17(23)15-12-27-33-20(15)18/h3-6,11-12,14H,2,7-10H2,1H3,(H2,28,29,31)
InChIKeyHFTJSCUGXIFESK-UHFFFAOYSA-N
MW527.34 g/mol
LogP6.12
Rot. Bonds5

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

1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 171091190) has the molecular formula C22H22BrF3N4O3 and a molecular weight of 527.34 g/mol. Its IUPAC name is 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
PubChem CID171091190
Molecular FormulaC22H22BrF3N4O3
Molecular Weight527.34 g/mol
Exact Mass526.08
IUPAC Name1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(Oc2ccc(NC(=O)Nc3ccc(Br)c4cnoc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H22BrF3N4O3/c1-2-30-9-7-14(8-10-30)32-19-6-3-13(11-16(19)22(24,25)26)28-21(31)29-18-5-4-17(23)15-12-27-33-20(15)18/h3-6,11-12,14H,2,7-10H2,1H3,(H2,28,29,31)
InChIKeyHFTJSCUGXIFESK-UHFFFAOYSA-N
XLogP6.12
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.34
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 171091190) is 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is CCN1CCC(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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is HFTJSCUGXIFESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N4O3/c1-2-30-9-7-14(8-10-30)32-19-6-3-13(11-16(19)22(24,25)26)28-21(31)29-18-5-4-17(23)15-12-27-33-20(15)18/h3-6,11-12,14H,2,7-10H2,1H3,(H2,28,29,31).
What are the key properties of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 527.34 g/mol, XLogP of 6.12, 5 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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171091190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).