4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide

C21H17BrF3N3O3 — CID 138532074

IUPAC4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide
SMILESO=C(N[C@@H]1CCCOC1)c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1
InChIInChI=1S/C21H17BrF3N3O3/c22-16-17(21(23,24)25)27-18-15(4-1-9-28(18)20(16)30)12-5-7-13(8-6-12)19(29)26-14-3-2-10-31-11-14/h1,4-9,14H,2-3,10-11H2,(H,26,29)/t14-/m1/s1
InChIKeyFTJDCTWKWIRZDZ-CQSZACIVSA-N
MW496.28 g/mol
LogP4.05
Rot. Bonds3

About 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide

4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide (PubChem CID 138532074) has the molecular formula C21H17BrF3N3O3 and a molecular weight of 496.28 g/mol. Its IUPAC name is 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide
PubChem CID138532074
Molecular FormulaC21H17BrF3N3O3
Molecular Weight496.28 g/mol
Exact Mass495.04
IUPAC Name4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide
SMILESO=C(N[C@@H]1CCCOC1)c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1
InChIInChI=1S/C21H17BrF3N3O3/c22-16-17(21(23,24)25)27-18-15(4-1-9-28(18)20(16)30)12-5-7-13(8-6-12)19(29)26-14-3-2-10-31-11-14/h1,4-9,14H,2-3,10-11H2,(H,26,29)/t14-/m1/s1
InChIKeyFTJDCTWKWIRZDZ-CQSZACIVSA-N
XLogP4.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide?
The IUPAC name of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide (CID 138532074) is 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide.
What is the SMILES notation for 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide?
The canonical SMILES for 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide is O=C(N[C@@H]1CCCOC1)c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1.
What is the InChIKey of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide?
The InChIKey is FTJDCTWKWIRZDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17BrF3N3O3/c22-16-17(21(23,24)25)27-18-15(4-1-9-28(18)20(16)30)12-5-7-13(8-6-12)19(29)26-14-3-2-10-31-11-14/h1,4-9,14H,2-3,10-11H2,(H,26,29)/t14-/m1/s1.
What are the key properties of 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide?
4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide has a molecular weight of 496.28 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3R)-oxan-3-yl]benzamide is sourced from PubChem (CID 138532074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).