1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea

C17H15F3N4O4 — CID 53476700

IUPAC1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
SMILESCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1OCC(=O)N2
InChIInChI=1S/C17H15F3N4O4/c1-27-15-9(5-6-12(24-15)17(18,19)20)7-21-16(26)23-11-4-2-3-10-14(11)28-8-13(25)22-10/h2-6H,7-8H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyWSIWYWMFEATCIX-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.76
Rot. Bonds4

About 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea

1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea (PubChem CID 53476700) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea.

Molecular Properties

Compound Name1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
PubChem CID53476700
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC Name1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
SMILESCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1OCC(=O)N2
InChIInChI=1S/C17H15F3N4O4/c1-27-15-9(5-6-12(24-15)17(18,19)20)7-21-16(26)23-11-4-2-3-10-14(11)28-8-13(25)22-10/h2-6H,7-8H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyWSIWYWMFEATCIX-UHFFFAOYSA-N
XLogP2.76
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
The IUPAC name of 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea (CID 53476700) is 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea.
What is the SMILES notation for 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
The canonical SMILES for 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea is COc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1OCC(=O)N2.
What is the InChIKey of 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
The InChIKey is WSIWYWMFEATCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c1-27-15-9(5-6-12(24-15)17(18,19)20)7-21-16(26)23-11-4-2-3-10-14(11)28-8-13(25)22-10/h2-6H,7-8H2,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea has a molecular weight of 396.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea is sourced from PubChem (CID 53476700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).