4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide

C23H15F2N5O2 — CID 58502052

IUPAC4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C23H15F2N5O2/c1-28(18-14-12-17(13-15-18)11-10-16-6-3-2-4-7-16)22(31)30-23(32)29(26-27-30)21-19(24)8-5-9-20(21)25/h2-9,12-15H,1H3
InChIKeyDQRPAPCXKIOAAX-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.21
Rot. Bonds2

About 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide

4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide (PubChem CID 58502052) has the molecular formula C23H15F2N5O2 and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide
PubChem CID58502052
Molecular FormulaC23H15F2N5O2
Molecular Weight431.40 g/mol
Exact Mass431.12
IUPAC Name4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide
SMILESCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C23H15F2N5O2/c1-28(18-14-12-17(13-15-18)11-10-16-6-3-2-4-7-16)22(31)30-23(32)29(26-27-30)21-19(24)8-5-9-20(21)25/h2-9,12-15H,1H3
InChIKeyDQRPAPCXKIOAAX-UHFFFAOYSA-N
XLogP3.21
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide?
The IUPAC name of 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide (CID 58502052) is 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide.
What is the SMILES notation for 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide?
The canonical SMILES for 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide is CN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide?
The InChIKey is DQRPAPCXKIOAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O2/c1-28(18-14-12-17(13-15-18)11-10-16-6-3-2-4-7-16)22(31)30-23(32)29(26-27-30)21-19(24)8-5-9-20(21)25/h2-9,12-15H,1H3.
What are the key properties of 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide?
4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide has a molecular weight of 431.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-N-methyl-5-oxo-N-[4-(2-phenylethynyl)phenyl]tetrazole-1-carboxamide is sourced from PubChem (CID 58502052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).