1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C20H20F3N5O4 — CID 90262048

IUPAC1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O4/c1-12(24-31-4)13-8-9-18(15(10-13)20(21,22)23)32-11-14-16(6-5-7-17(14)30-3)28-19(29)27(2)25-26-28/h5-10H,11H2,1-4H3
InChIKeyXFTBWPTYDFOHKB-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.94
Rot. Bonds7

About 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 90262048) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID90262048
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Name1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O4/c1-12(24-31-4)13-8-9-18(15(10-13)20(21,22)23)32-11-14-16(6-5-7-17(14)30-3)28-19(29)27(2)25-26-28/h5-10H,11H2,1-4H3
InChIKeyXFTBWPTYDFOHKB-UHFFFAOYSA-N
XLogP2.94
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 90262048) is 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CON=C(C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is XFTBWPTYDFOHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-12(24-31-4)13-8-9-18(15(10-13)20(21,22)23)32-11-14-16(6-5-7-17(14)30-3)28-19(29)27(2)25-26-28/h5-10H,11H2,1-4H3.
What are the key properties of 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 451.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).