benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate

C24H19F2N5O4 — CID 58502239

IUPACbenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H19F2N5O4/c1-2-29(18-13-11-17(12-14-18)22(32)35-15-16-7-4-3-5-8-16)23(33)31-24(34)30(27-28-31)21-19(25)9-6-10-20(21)26/h3-14H,2,15H2,1H3
InChIKeyFHMLDXKSKRELOF-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.56
Rot. Bonds6

About benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate

benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate (PubChem CID 58502239) has the molecular formula C24H19F2N5O4 and a molecular weight of 479.44 g/mol. Its IUPAC name is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
PubChem CID58502239
Molecular FormulaC24H19F2N5O4
Molecular Weight479.44 g/mol
Exact Mass479.14
IUPAC Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H19F2N5O4/c1-2-29(18-13-11-17(12-14-18)22(32)35-15-16-7-4-3-5-8-16)23(33)31-24(34)30(27-28-31)21-19(25)9-6-10-20(21)26/h3-14H,2,15H2,1H3
InChIKeyFHMLDXKSKRELOF-UHFFFAOYSA-N
XLogP3.56
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The IUPAC name of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate (CID 58502239) is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate.
What is the SMILES notation for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The canonical SMILES for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate is CCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
The InChIKey is FHMLDXKSKRELOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O4/c1-2-29(18-13-11-17(12-14-18)22(32)35-15-16-7-4-3-5-8-16)23(33)31-24(34)30(27-28-31)21-19(25)9-6-10-20(21)26/h3-14H,2,15H2,1H3.
What are the key properties of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate?
benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate has a molecular weight of 479.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]benzoate is sourced from PubChem (CID 58502239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).