2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile

C18H13F3N6O2 — CID 130454609

IUPAC2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCCC1c1noc(-c2ccnc(-c3cccc(OC(F)(F)F)c3)n2)n1
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)28-12-4-1-3-11(9-12)15-23-7-6-13(24-15)17-25-16(26-29-17)14-5-2-8-27(14)10-22/h1,3-4,6-7,9,14H,2,5,8H2
InChIKeyFOWCMSIGAVFKCR-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.71
Rot. Bonds4

About 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile

2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454609) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
PubChem CID130454609
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC Name2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCCC1c1noc(-c2ccnc(-c3cccc(OC(F)(F)F)c3)n2)n1
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)28-12-4-1-3-11(9-12)15-23-7-6-13(24-15)17-25-16(26-29-17)14-5-2-8-27(14)10-22/h1,3-4,6-7,9,14H,2,5,8H2
InChIKeyFOWCMSIGAVFKCR-UHFFFAOYSA-N
XLogP3.71
TPSA100.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile (CID 130454609) is 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is N#CN1CCCC1c1noc(-c2ccnc(-c3cccc(OC(F)(F)F)c3)n2)n1.
What is the InChIKey of 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
The InChIKey is FOWCMSIGAVFKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c19-18(20,21)28-12-4-1-3-11(9-12)15-23-7-6-13(24-15)17-25-16(26-29-17)14-5-2-8-27(14)10-22/h1,3-4,6-7,9,14H,2,5,8H2.
What are the key properties of 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile?
2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile has a molecular weight of 402.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).