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

C28H22F4N4O2 — CID 146323874

IUPAC5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)CN(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)c2O1
InChIInChI=1S/C28H22F4N4O2/c1-27(2)16-36(26-33-13-4-14-34-26)23-6-3-5-20(24(23)38-27)17-7-12-22(28(30,31)32)21(15-17)25(37)35-19-10-8-18(29)9-11-19/h3-15H,16H2,1-2H3,(H,35,37)
InChIKeyFKLBOGOCUXJYDY-UHFFFAOYSA-N
MW522.50 g/mol
LogP6.86
Rot. Bonds4

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

5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (PubChem CID 146323874) has the molecular formula C28H22F4N4O2 and a molecular weight of 522.50 g/mol. Its IUPAC name is 5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
PubChem CID146323874
Molecular FormulaC28H22F4N4O2
Molecular Weight522.50 g/mol
Exact Mass522.17
IUPAC Name5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)CN(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)c2O1
InChIInChI=1S/C28H22F4N4O2/c1-27(2)16-36(26-33-13-4-14-34-26)23-6-3-5-20(24(23)38-27)17-7-12-22(28(30,31)32)21(15-17)25(37)35-19-10-8-18(29)9-11-19/h3-15H,16H2,1-2H3,(H,35,37)
InChIKeyFKLBOGOCUXJYDY-UHFFFAOYSA-N
XLogP6.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 56.86
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-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (CID 146323874) is 5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is CC1(C)CN(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)c2O1.
What is the InChIKey of 5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The InChIKey is FKLBOGOCUXJYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O2/c1-27(2)16-36(26-33-13-4-14-34-26)23-6-3-5-20(24(23)38-27)17-7-12-22(28(30,31)32)21(15-17)25(37)35-19-10-8-18(29)9-11-19/h3-15H,16H2,1-2H3,(H,35,37).
What are the key properties of 5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
5-(2,2-dimethyl-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide has a molecular weight of 522.50 g/mol, XLogP of 6.86, 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-4-pyrimidin-2-yl-3H-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146323874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).