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

C22H22F3N5O3 — CID 90262012

IUPAC1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N5O3/c1-13(26-32-3)15-9-10-20(18(11-15)22(23,24)25)33-12-17-16(14-7-8-14)5-4-6-19(17)30-21(31)29(2)27-28-30/h4-6,9-11,14H,7-8,12H2,1-3H3
InChIKeyWWABGVYKOSBMNU-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.81
Rot. Bonds7

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

1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 90262012) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID90262012
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N5O3/c1-13(26-32-3)15-9-10-20(18(11-15)22(23,24)25)33-12-17-16(14-7-8-14)5-4-6-19(17)30-21(31)29(2)27-28-30/h4-6,9-11,14H,7-8,12H2,1-3H3
InChIKeyWWABGVYKOSBMNU-UHFFFAOYSA-N
XLogP3.81
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.81
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-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 90262012) is 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CON=C(C)c1ccc(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is WWABGVYKOSBMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-13(26-32-3)15-9-10-20(18(11-15)22(23,24)25)33-12-17-16(14-7-8-14)5-4-6-19(17)30-21(31)29(2)27-28-30/h4-6,9-11,14H,7-8,12H2,1-3H3.
What are the key properties of 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 461.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).