4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide

C18H17F2N5O3 — CID 58502026

IUPAC4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C18H17F2N5O3/c1-4-23(12-9-8-11(2)15(10-12)28-3)17(26)25-18(27)24(21-22-25)16-13(19)6-5-7-14(16)20/h5-10H,4H2,1-3H3
InChIKeyAIIRRVQZUMLIKG-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.52
Rot. Bonds4

About 4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide

4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide (PubChem CID 58502026) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide
PubChem CID58502026
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C18H17F2N5O3/c1-4-23(12-9-8-11(2)15(10-12)28-3)17(26)25-18(27)24(21-22-25)16-13(19)6-5-7-14(16)20/h5-10H,4H2,1-3H3
InChIKeyAIIRRVQZUMLIKG-UHFFFAOYSA-N
XLogP2.52
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.52
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-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide?
The IUPAC name of 4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide (CID 58502026) is 4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for 4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide?
The canonical SMILES for 4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide is CCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C)c(OC)c1.
What is the InChIKey of 4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide?
The InChIKey is AIIRRVQZUMLIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-4-23(12-9-8-11(2)15(10-12)28-3)17(26)25-18(27)24(21-22-25)16-13(19)6-5-7-14(16)20/h5-10H,4H2,1-3H3.
What are the key properties of 4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide?
4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide has a molecular weight of 389.36 g/mol, XLogP of 2.52, 4 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-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58502026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).