3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

C24H19F3N8O — CID 59587981

IUPAC3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C24H19F3N8O/c25-24(26,27)22-30-15-35(33-22)19-3-1-18(2-4-19)31-23-29-6-5-21(32-23)17-11-16(14-28)12-20(13-17)34-7-9-36-10-8-34/h1-6,11-13,15H,7-10H2,(H,29,31,32)
InChIKeyWFHBPDWVDHCUJO-UHFFFAOYSA-N
MW492.47 g/mol
LogP4.19
Rot. Bonds5

About 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile

3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59587981) has the molecular formula C24H19F3N8O and a molecular weight of 492.47 g/mol. Its IUPAC name is 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
PubChem CID59587981
Molecular FormulaC24H19F3N8O
Molecular Weight492.47 g/mol
Exact Mass492.16
IUPAC Name3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C24H19F3N8O/c25-24(26,27)22-30-15-35(33-22)19-3-1-18(2-4-19)31-23-29-6-5-21(32-23)17-11-16(14-28)12-20(13-17)34-7-9-36-10-8-34/h1-6,11-13,15H,7-10H2,(H,29,31,32)
InChIKeyWFHBPDWVDHCUJO-UHFFFAOYSA-N
XLogP4.19
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 59587981) is 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is WFHBPDWVDHCUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O/c25-24(26,27)22-30-15-35(33-22)19-3-1-18(2-4-19)31-23-29-6-5-21(32-23)17-11-16(14-28)12-20(13-17)34-7-9-36-10-8-34/h1-6,11-13,15H,7-10H2,(H,29,31,32).
What are the key properties of 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 492.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59587981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).