4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide

C25H23F2N5O3 — CID 58502309

IUPAC4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1cc(C)ccc1OCCc1ccccc1
InChIInChI=1S/C25H23F2N5O3/c1-3-30(21-16-17(2)12-13-22(21)35-15-14-18-8-5-4-6-9-18)24(33)32-25(34)31(28-29-32)23-19(26)10-7-11-20(23)27/h4-13,16H,3,14-15H2,1-2H3
InChIKeyJDUMQFGFYBNXGE-UHFFFAOYSA-N
MW479.49 g/mol
LogP4.13
Rot. Bonds7

About 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide

4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide (PubChem CID 58502309) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide
PubChem CID58502309
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1cc(C)ccc1OCCc1ccccc1
InChIInChI=1S/C25H23F2N5O3/c1-3-30(21-16-17(2)12-13-22(21)35-15-14-18-8-5-4-6-9-18)24(33)32-25(34)31(28-29-32)23-19(26)10-7-11-20(23)27/h4-13,16H,3,14-15H2,1-2H3
InChIKeyJDUMQFGFYBNXGE-UHFFFAOYSA-N
XLogP4.13
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
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 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide?
The IUPAC name of 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide (CID 58502309) is 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide?
The canonical SMILES for 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide is CCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1cc(C)ccc1OCCc1ccccc1.
What is the InChIKey of 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide?
The InChIKey is JDUMQFGFYBNXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-3-30(21-16-17(2)12-13-22(21)35-15-14-18-8-5-4-6-9-18)24(33)32-25(34)31(28-29-32)23-19(26)10-7-11-20(23)27/h4-13,16H,3,14-15H2,1-2H3.
What are the key properties of 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide?
4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-N-ethyl-N-[5-methyl-2-(2-phenylethoxy)phenyl]-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58502309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).