1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea

C22H23F3N4O3 — CID 53476468

IUPAC1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C1COc2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3N3CCCCC3)c2N1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)15-8-7-14(17(11-15)29-9-2-1-3-10-29)12-26-21(31)27-16-5-4-6-18-20(16)28-19(30)13-32-18/h4-8,11H,1-3,9-10,12-13H2,(H,28,30)(H2,26,27,31)
InChIKeyQGMWMIIBPPTWAS-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.35
Rot. Bonds4

About 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea

1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 53476468) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID53476468
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C1COc2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3N3CCCCC3)c2N1
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)15-8-7-14(17(11-15)29-9-2-1-3-10-29)12-26-21(31)27-16-5-4-6-18-20(16)28-19(30)13-32-18/h4-8,11H,1-3,9-10,12-13H2,(H,28,30)(H2,26,27,31)
InChIKeyQGMWMIIBPPTWAS-UHFFFAOYSA-N
XLogP4.35
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea (CID 53476468) is 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea is O=C1COc2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3N3CCCCC3)c2N1.
What is the InChIKey of 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is QGMWMIIBPPTWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c23-22(24,25)15-8-7-14(17(11-15)29-9-2-1-3-10-29)12-26-21(31)27-16-5-4-6-18-20(16)28-19(30)13-32-18/h4-8,11H,1-3,9-10,12-13H2,(H,28,30)(H2,26,27,31).
What are the key properties of 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea?
1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 448.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 53476468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).