N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide

C18H15F3N6O3 — CID 58502419

IUPACN-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(NC(C)=O)cc1F
InChIInChI=1S/C18H15F3N6O3/c1-3-25(15-8-7-11(9-14(15)21)22-10(2)28)17(29)27-18(30)26(23-24-27)16-12(19)5-4-6-13(16)20/h4-9H,3H2,1-2H3,(H,22,28)
InChIKeyRMHUBDMZCDWGAB-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.30
Rot. Bonds4

About N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide

N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide (PubChem CID 58502419) has the molecular formula C18H15F3N6O3 and a molecular weight of 420.35 g/mol. Its IUPAC name is N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
PubChem CID58502419
Molecular FormulaC18H15F3N6O3
Molecular Weight420.35 g/mol
Exact Mass420.12
IUPAC NameN-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(NC(C)=O)cc1F
InChIInChI=1S/C18H15F3N6O3/c1-3-25(15-8-7-11(9-14(15)21)22-10(2)28)17(29)27-18(30)26(23-24-27)16-12(19)5-4-6-13(16)20/h4-9H,3H2,1-2H3,(H,22,28)
InChIKeyRMHUBDMZCDWGAB-UHFFFAOYSA-N
XLogP2.30
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The IUPAC name of N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide (CID 58502419) is N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The canonical SMILES for N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide is CCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(NC(C)=O)cc1F.
What is the InChIKey of N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The InChIKey is RMHUBDMZCDWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O3/c1-3-25(15-8-7-11(9-14(15)21)22-10(2)28)17(29)27-18(30)26(23-24-27)16-12(19)5-4-6-13(16)20/h4-9H,3H2,1-2H3,(H,22,28).
What are the key properties of N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide has a molecular weight of 420.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-2-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58502419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).