5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C16H18F3N3O2 — CID 137462672

IUPAC5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1(C)CC1CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O2/c1-15(2)6-10(15)7-20-12-4-3-9(5-11(12)16(17,18)19)13-8-24-14(23)22-21-13/h3-5,10,20H,6-8H2,1-2H3,(H,22,23)
InChIKeyQHAMCQNWQKUPPD-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.61
Rot. Bonds4

About 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462672) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462672
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1(C)CC1CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O2/c1-15(2)6-10(15)7-20-12-4-3-9(5-11(12)16(17,18)19)13-8-24-14(23)22-21-13/h3-5,10,20H,6-8H2,1-2H3,(H,22,23)
InChIKeyQHAMCQNWQKUPPD-UHFFFAOYSA-N
XLogP3.61
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462672) is 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CC1(C)CC1CNc1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is QHAMCQNWQKUPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-15(2)6-10(15)7-20-12-4-3-9(5-11(12)16(17,18)19)13-8-24-14(23)22-21-13/h3-5,10,20H,6-8H2,1-2H3,(H,22,23).
What are the key properties of 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 341.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,2-dimethylcyclopropyl)methylamino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).