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

C29H21F4N3O3 — CID 146306794

IUPAC5-(2,2-dimethyl-3-oxo-4-pyridin-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(c2ccccn2)C1=O
InChIInChI=1S/C29H21F4N3O3/c1-28(2)27(38)36(24-8-3-4-15-34-24)23-7-5-6-20(25(23)39-28)17-9-14-22(29(31,32)33)21(16-17)26(37)35-19-12-10-18(30)11-13-19/h3-16H,1-2H3,(H,35,37)
InChIKeyUUBIGJLBGPVXJZ-UHFFFAOYSA-N
MW535.50 g/mol
LogP6.99
Rot. Bonds4

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

5-(2,2-dimethyl-3-oxo-4-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (PubChem CID 146306794) has the molecular formula C29H21F4N3O3 and a molecular weight of 535.50 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3-oxo-4-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-(2,2-dimethyl-3-oxo-4-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
PubChem CID146306794
Molecular FormulaC29H21F4N3O3
Molecular Weight535.50 g/mol
Exact Mass535.15
IUPAC Name5-(2,2-dimethyl-3-oxo-4-pyridin-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(c2ccccn2)C1=O
InChIInChI=1S/C29H21F4N3O3/c1-28(2)27(38)36(24-8-3-4-15-34-24)23-7-5-6-20(25(23)39-28)17-9-14-22(29(31,32)33)21(16-17)26(37)35-19-12-10-18(30)11-13-19/h3-16H,1-2H3,(H,35,37)
InChIKeyUUBIGJLBGPVXJZ-UHFFFAOYSA-N
XLogP6.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3-oxo-4-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-(2,2-dimethyl-3-oxo-4-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide (CID 146306794) is 5-(2,2-dimethyl-3-oxo-4-pyridin-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-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-(2,2-dimethyl-3-oxo-4-pyridin-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(c2ccccn2)C1=O.
What is the InChIKey of 5-(2,2-dimethyl-3-oxo-4-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
The InChIKey is UUBIGJLBGPVXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N3O3/c1-28(2)27(38)36(24-8-3-4-15-34-24)23-7-5-6-20(25(23)39-28)17-9-14-22(29(31,32)33)21(16-17)26(37)35-19-12-10-18(30)11-13-19/h3-16H,1-2H3,(H,35,37).
What are the key properties of 5-(2,2-dimethyl-3-oxo-4-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide?
5-(2,2-dimethyl-3-oxo-4-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide has a molecular weight of 535.50 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3-oxo-4-pyridin-2-yl-1,4-benzoxazin-8-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146306794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).