benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate

C24H21F2N5O3 — CID 154990851

IUPACbenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate
SMILESCCN(Cn1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H21F2N5O3/c1-2-29(16-30-24(33)31(28-27-30)22-20(25)9-6-10-21(22)26)19-13-11-18(12-14-19)23(32)34-15-17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3
InChIKeyRBNJRVQHECBNIS-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.55
Rot. Bonds8

About benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate

benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate (PubChem CID 154990851) has the molecular formula C24H21F2N5O3 and a molecular weight of 465.46 g/mol. Its IUPAC name is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate
PubChem CID154990851
Molecular FormulaC24H21F2N5O3
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate
SMILESCCN(Cn1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H21F2N5O3/c1-2-29(16-30-24(33)31(28-27-30)22-20(25)9-6-10-21(22)26)19-13-11-18(12-14-19)23(32)34-15-17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3
InChIKeyRBNJRVQHECBNIS-UHFFFAOYSA-N
XLogP3.55
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate?
The IUPAC name of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate (CID 154990851) is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate.
What is the SMILES notation for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate?
The canonical SMILES for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate is CCN(Cn1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate?
The InChIKey is RBNJRVQHECBNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3/c1-2-29(16-30-24(33)31(28-27-30)22-20(25)9-6-10-21(22)26)19-13-11-18(12-14-19)23(32)34-15-17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3.
What are the key properties of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate?
benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoate has a molecular weight of 465.46 g/mol, XLogP of 3.55, 8 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-oxotetrazol-1-yl]methyl-ethylamino]benzoate is sourced from PubChem (CID 154990851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).