2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C25H14F16N6O — CID 127045936

IUPAC2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2nc(-c2ccccc2)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C25H14F16N6O/c26-19(27,21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41)8-9-46-10-13(44-45-46)11-47-17(12-4-2-1-3-5-12)43-16-14(18(47)48)6-7-15(42-16)20(28,29)30/h1-7,10H,8-9,11H2
InChIKeyDSMHNUVVDNKUFA-UHFFFAOYSA-N
MW718.40 g/mol
LogP7.25
Rot. Bonds10

About 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 127045936) has the molecular formula C25H14F16N6O and a molecular weight of 718.40 g/mol. Its IUPAC name is 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID127045936
Molecular FormulaC25H14F16N6O
Molecular Weight718.40 g/mol
Exact Mass718.10
IUPAC Name2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2nc(-c2ccccc2)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C25H14F16N6O/c26-19(27,21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41)8-9-46-10-13(44-45-46)11-47-17(12-4-2-1-3-5-12)43-16-14(18(47)48)6-7-15(42-16)20(28,29)30/h1-7,10H,8-9,11H2
InChIKeyDSMHNUVVDNKUFA-UHFFFAOYSA-N
XLogP7.25
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.40
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 127045936) is 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1c2ccc(C(F)(F)F)nc2nc(-c2ccccc2)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is DSMHNUVVDNKUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F16N6O/c26-19(27,21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41)8-9-46-10-13(44-45-46)11-47-17(12-4-2-1-3-5-12)43-16-14(18(47)48)6-7-15(42-16)20(28,29)30/h1-7,10H,8-9,11H2.
What are the key properties of 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 718.40 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127045936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).