3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C28H17F3N4O2 — CID 127047572

IUPAC3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2nc(-c2ccccc2)n1Cc1cc(-c2cccc3ccccc23)no1
InChIInChI=1S/C28H17F3N4O2/c29-28(30,31)24-14-13-22-25(32-24)33-26(18-8-2-1-3-9-18)35(27(22)36)16-19-15-23(34-37-19)21-12-6-10-17-7-4-5-11-20(17)21/h1-15H,16H2
InChIKeyDRBNQOIHYNFGCH-UHFFFAOYSA-N
MW498.46 g/mol
LogP6.33
Rot. Bonds4

About 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 127047572) has the molecular formula C28H17F3N4O2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID127047572
Molecular FormulaC28H17F3N4O2
Molecular Weight498.46 g/mol
Exact Mass498.13
IUPAC Name3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2nc(-c2ccccc2)n1Cc1cc(-c2cccc3ccccc23)no1
InChIInChI=1S/C28H17F3N4O2/c29-28(30,31)24-14-13-22-25(32-24)33-26(18-8-2-1-3-9-18)35(27(22)36)16-19-15-23(34-37-19)21-12-6-10-17-7-4-5-11-20(17)21/h1-15H,16H2
InChIKeyDRBNQOIHYNFGCH-UHFFFAOYSA-N
XLogP6.33
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 127047572) is 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1c2ccc(C(F)(F)F)nc2nc(-c2ccccc2)n1Cc1cc(-c2cccc3ccccc23)no1.
What is the InChIKey of 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is DRBNQOIHYNFGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N4O2/c29-28(30,31)24-14-13-22-25(32-24)33-26(18-8-2-1-3-9-18)35(27(22)36)16-19-15-23(34-37-19)21-12-6-10-17-7-4-5-11-20(17)21/h1-15H,16H2.
What are the key properties of 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 498.46 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-phenyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127047572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).