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

C20H20F3N5O3 — CID 90262021

IUPAC1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c1-12-6-5-7-17(28-19(29)27(3)25-26-28)15(12)11-31-18-9-8-14(13(2)24-30-4)10-16(18)20(21,22)23/h5-10H,11H2,1-4H3
InChIKeyKDDZLPGRWVGMDO-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.24
Rot. Bonds6

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

1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 90262021) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID90262021
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N5O3/c1-12-6-5-7-17(28-19(29)27(3)25-26-28)15(12)11-31-18-9-8-14(13(2)24-30-4)10-16(18)20(21,22)23/h5-10H,11H2,1-4H3
InChIKeyKDDZLPGRWVGMDO-UHFFFAOYSA-N
XLogP3.24
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 90262021) is 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is CON=C(C)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is KDDZLPGRWVGMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-12-6-5-7-17(28-19(29)27(3)25-26-28)15(12)11-31-18-9-8-14(13(2)24-30-4)10-16(18)20(21,22)23/h5-10H,11H2,1-4H3.
What are the key properties of 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 435.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).