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

C25H20ClF2N5O4 — CID 58502465

IUPACbenzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate
SMILESCC(C)N(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H20ClF2N5O4/c1-15(2)31(24(35)33-25(36)32(29-30-33)22-20(27)9-6-10-21(22)28)17-11-12-19(26)18(13-17)23(34)37-14-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3
InChIKeyFVTIXNNQMLRXFS-UHFFFAOYSA-N
MW527.92 g/mol
LogP4.60
Rot. Bonds6

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

benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate (PubChem CID 58502465) has the molecular formula C25H20ClF2N5O4 and a molecular weight of 527.92 g/mol. Its IUPAC name is benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate
PubChem CID58502465
Molecular FormulaC25H20ClF2N5O4
Molecular Weight527.92 g/mol
Exact Mass527.12
IUPAC Namebenzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate
SMILESCC(C)N(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H20ClF2N5O4/c1-15(2)31(24(35)33-25(36)32(29-30-33)22-20(27)9-6-10-21(22)28)17-11-12-19(26)18(13-17)23(34)37-14-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3
InChIKeyFVTIXNNQMLRXFS-UHFFFAOYSA-N
XLogP4.60
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.92
LogP ≤ 54.60
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 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate?
The IUPAC name of benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate (CID 58502465) is benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate.
What is the SMILES notation for benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate?
The canonical SMILES for benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate is CC(C)N(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(Cl)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate?
The InChIKey is FVTIXNNQMLRXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N5O4/c1-15(2)31(24(35)33-25(36)32(29-30-33)22-20(27)9-6-10-21(22)28)17-11-12-19(26)18(13-17)23(34)37-14-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3.
What are the key properties of benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate?
benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate has a molecular weight of 527.92 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]benzoate is sourced from PubChem (CID 58502465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).