5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide

C28H20F4N4O3 — CID 146306770

IUPAC5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)Oc2c(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)cccc2N(c2ncccn2)C1=O
InChIInChI=1S/C28H20F4N4O3/c1-27(2)25(38)36(26-33-13-4-14-34-26)22-6-3-5-19(23(22)39-27)16-7-12-21(28(30,31)32)20(15-16)24(37)35-18-10-8-17(29)9-11-18/h3-15H,1-2H3,(H,35,37)
InChIKeyVJYVNPJDZFWPFV-UHFFFAOYSA-N
MW536.49 g/mol
LogP6.39
Rot. Bonds4

About 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide

5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (PubChem CID 146306770) has the molecular formula C28H20F4N4O3 and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
PubChem CID146306770
Molecular FormulaC28H20F4N4O3
Molecular Weight536.49 g/mol
Exact Mass536.15
IUPAC Name5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)Oc2c(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)cccc2N(c2ncccn2)C1=O
InChIInChI=1S/C28H20F4N4O3/c1-27(2)25(38)36(26-33-13-4-14-34-26)22-6-3-5-19(23(22)39-27)16-7-12-21(28(30,31)32)20(15-16)24(37)35-18-10-8-17(29)9-11-18/h3-15H,1-2H3,(H,35,37)
InChIKeyVJYVNPJDZFWPFV-UHFFFAOYSA-N
XLogP6.39
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (CID 146306770) is 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is CC1(C)Oc2c(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)cccc2N(c2ncccn2)C1=O.
What is the InChIKey of 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The InChIKey is VJYVNPJDZFWPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N4O3/c1-27(2)25(38)36(26-33-13-4-14-34-26)22-6-3-5-19(23(22)39-27)16-7-12-21(28(30,31)32)20(15-16)24(37)35-18-10-8-17(29)9-11-18/h3-15H,1-2H3,(H,35,37).
What are the key properties of 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide has a molecular weight of 536.49 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146306770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).