N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide

C22H20F3N3O3 — CID 175352814

IUPACN-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESCON(Cc1ccc(C2=NC(c3ccccc3C(F)(F)F)=CON2)cc1)C(=O)C1CC1
InChIInChI=1S/C22H20F3N3O3/c1-30-28(21(29)16-10-11-16)12-14-6-8-15(9-7-14)20-26-19(13-31-27-20)17-4-2-3-5-18(17)22(23,24)25/h2-9,13,16H,10-12H2,1H3,(H,26,27)
InChIKeyLBTHCCXWRNSQRM-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.29
Rot. Bonds6

About N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide

N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 175352814) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID175352814
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC NameN-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESCON(Cc1ccc(C2=NC(c3ccccc3C(F)(F)F)=CON2)cc1)C(=O)C1CC1
InChIInChI=1S/C22H20F3N3O3/c1-30-28(21(29)16-10-11-16)12-14-6-8-15(9-7-14)20-26-19(13-31-27-20)17-4-2-3-5-18(17)22(23,24)25/h2-9,13,16H,10-12H2,1H3,(H,26,27)
InChIKeyLBTHCCXWRNSQRM-UHFFFAOYSA-N
XLogP4.29
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide (CID 175352814) is N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide is CON(Cc1ccc(C2=NC(c3ccccc3C(F)(F)F)=CON2)cc1)C(=O)C1CC1.
What is the InChIKey of N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is LBTHCCXWRNSQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-30-28(21(29)16-10-11-16)12-14-6-8-15(9-7-14)20-26-19(13-31-27-20)17-4-2-3-5-18(17)22(23,24)25/h2-9,13,16H,10-12H2,1H3,(H,26,27).
What are the key properties of N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide?
N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 431.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-[[4-[5-[2-(trifluoromethyl)phenyl]-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 175352814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).