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

C23H17F2N5O4 — CID 126499028

IUPACbenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H17F2N5O4/c1-28(17-12-10-16(11-13-17)21(31)34-14-15-6-3-2-4-7-15)22(32)30-23(33)29(26-27-30)20-18(24)8-5-9-19(20)25/h2-13H,14H2,1H3
InChIKeyCXNKMUKGVKBSGO-UHFFFAOYSA-N
MW465.42 g/mol
LogP3.17
Rot. Bonds5

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

benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate (PubChem CID 126499028) has the molecular formula C23H17F2N5O4 and a molecular weight of 465.42 g/mol. Its IUPAC name is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
PubChem CID126499028
Molecular FormulaC23H17F2N5O4
Molecular Weight465.42 g/mol
Exact Mass465.12
IUPAC Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H17F2N5O4/c1-28(17-12-10-16(11-13-17)21(31)34-14-15-6-3-2-4-7-15)22(32)30-23(33)29(26-27-30)20-18(24)8-5-9-19(20)25/h2-13H,14H2,1H3
InChIKeyCXNKMUKGVKBSGO-UHFFFAOYSA-N
XLogP3.17
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 53.17
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]-methylamino]benzoate?
The IUPAC name of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate (CID 126499028) is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate.
What is the SMILES notation for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
The canonical SMILES for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate is CN(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]-methylamino]benzoate?
The InChIKey is CXNKMUKGVKBSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O4/c1-28(17-12-10-16(11-13-17)21(31)34-14-15-6-3-2-4-7-15)22(32)30-23(33)29(26-27-30)20-18(24)8-5-9-19(20)25/h2-13H,14H2,1H3.
What are the key properties of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate?
benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-methylamino]benzoate has a molecular weight of 465.42 g/mol, XLogP of 3.17, 5 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]-methylamino]benzoate is sourced from PubChem (CID 126499028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).