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

C16H11ClF3N5O2 — CID 58502311

IUPACN-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1c(F)cccc1Cl
InChIInChI=1S/C16H11ClF3N5O2/c1-2-23(13-9(17)5-3-6-10(13)18)15(26)25-16(27)24(21-22-25)14-11(19)7-4-8-12(14)20/h3-8H,2H2,1H3
InChIKeyMJMJYTGLAMTQRD-UHFFFAOYSA-N
MW397.74 g/mol
LogP2.99
Rot. Bonds3

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

N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide (PubChem CID 58502311) has the molecular formula C16H11ClF3N5O2 and a molecular weight of 397.74 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
PubChem CID58502311
Molecular FormulaC16H11ClF3N5O2
Molecular Weight397.74 g/mol
Exact Mass397.06
IUPAC NameN-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1c(F)cccc1Cl
InChIInChI=1S/C16H11ClF3N5O2/c1-2-23(13-9(17)5-3-6-10(13)18)15(26)25-16(27)24(21-22-25)14-11(19)7-4-8-12(14)20/h3-8H,2H2,1H3
InChIKeyMJMJYTGLAMTQRD-UHFFFAOYSA-N
XLogP2.99
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide (CID 58502311) is N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide is CCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1c(F)cccc1Cl.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The InChIKey is MJMJYTGLAMTQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2/c1-2-23(13-9(17)5-3-6-10(13)18)15(26)25-16(27)24(21-22-25)14-11(19)7-4-8-12(14)20/h3-8H,2H2,1H3.
What are the key properties of N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide has a molecular weight of 397.74 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58502311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).