4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide

C20H21F2N5O3 — CID 58501978

IUPAC4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1cc(C)ccc1OC(C)C
InChIInChI=1S/C20H21F2N5O3/c1-5-25(16-11-13(4)9-10-17(16)30-12(2)3)19(28)27-20(29)26(23-24-27)18-14(21)7-6-8-15(18)22/h6-12H,5H2,1-4H3
InChIKeyBTWTVOCWTTWWQC-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.30
Rot. Bonds5

About 4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide

4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide (PubChem CID 58501978) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide
PubChem CID58501978
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1cc(C)ccc1OC(C)C
InChIInChI=1S/C20H21F2N5O3/c1-5-25(16-11-13(4)9-10-17(16)30-12(2)3)19(28)27-20(29)26(23-24-27)18-14(21)7-6-8-15(18)22/h6-12H,5H2,1-4H3
InChIKeyBTWTVOCWTTWWQC-UHFFFAOYSA-N
XLogP3.30
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.30
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-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide?
The IUPAC name of 4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide (CID 58501978) is 4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for 4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide?
The canonical SMILES for 4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide is CCN(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1cc(C)ccc1OC(C)C.
What is the InChIKey of 4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide?
The InChIKey is BTWTVOCWTTWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c1-5-25(16-11-13(4)9-10-17(16)30-12(2)3)19(28)27-20(29)26(23-24-27)18-14(21)7-6-8-15(18)22/h6-12H,5H2,1-4H3.
What are the key properties of 4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide?
4-(2,6-difluorophenyl)-N-ethyl-N-(5-methyl-2-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide has a molecular weight of 417.42 g/mol, XLogP of 3.30, 5 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-propan-2-yloxyphenyl)-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58501978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).