1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one

C16H15F3N4O2 — CID 138058110

IUPAC1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(-c2noc(C3(C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)15(6-7-15)13-21-12(22-25-13)10-2-4-11(5-3-10)23-9-1-8-20-14(23)24/h2-5H,1,6-9H2,(H,20,24)
InChIKeyYADOMWGXNUCMED-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.25
Rot. Bonds3

About 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one

1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one (PubChem CID 138058110) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one
PubChem CID138058110
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(-c2noc(C3(C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)15(6-7-15)13-21-12(22-25-13)10-2-4-11(5-3-10)23-9-1-8-20-14(23)24/h2-5H,1,6-9H2,(H,20,24)
InChIKeyYADOMWGXNUCMED-UHFFFAOYSA-N
XLogP3.25
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one (CID 138058110) is 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one is O=C1NCCCN1c1ccc(-c2noc(C3(C(F)(F)F)CC3)n2)cc1.
What is the InChIKey of 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one?
The InChIKey is YADOMWGXNUCMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)15(6-7-15)13-21-12(22-25-13)10-2-4-11(5-3-10)23-9-1-8-20-14(23)24/h2-5H,1,6-9H2,(H,20,24).
What are the key properties of 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one?
1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one has a molecular weight of 352.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 138058110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).