2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile

C24H19F3N4O3 — CID 121261920

IUPAC2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)22(32)15-1-4-18(5-2-15)30-21-7-10-29-23(31-21)16-3-6-20(17(13-16)14-28)34-19-8-11-33-12-9-19/h1-7,10,13,19H,8-9,11-12H2,(H,29,30,31)
InChIKeyIVEFQELSHLGOTL-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.06
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile

2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121261920) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121261920
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)22(32)15-1-4-18(5-2-15)30-21-7-10-29-23(31-21)16-3-6-20(17(13-16)14-28)34-19-8-11-33-12-9-19/h1-7,10,13,19H,8-9,11-12H2,(H,29,30,31)
InChIKeyIVEFQELSHLGOTL-UHFFFAOYSA-N
XLogP5.06
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile (CID 121261920) is 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is IVEFQELSHLGOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c25-24(26,27)22(32)15-1-4-18(5-2-15)30-21-7-10-29-23(31-21)16-3-6-20(17(13-16)14-28)34-19-8-11-33-12-9-19/h1-7,10,13,19H,8-9,11-12H2,(H,29,30,31).
What are the key properties of 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 468.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[4-[4-(2,2,2-trifluoroacetyl)anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121261920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).