3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide

C23H19FN6O3 — CID 1463839

IUPAC3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
SMILESCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C23H19FN6O3/c1-33-18-11-9-17(10-12-18)25-21(31)14-30-28-22(27-29-30)19-7-2-3-8-20(19)26-23(32)15-5-4-6-16(24)13-15/h2-13H,14H2,1H3,(H,25,31)(H,26,32)
InChIKeyUNFRPCCDZDJQMH-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.38
Rot. Bonds7

About 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide

3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide (PubChem CID 1463839) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
PubChem CID1463839
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
SMILESCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C23H19FN6O3/c1-33-18-11-9-17(10-12-18)25-21(31)14-30-28-22(27-29-30)19-7-2-3-8-20(19)26-23(32)15-5-4-6-16(24)13-15/h2-13H,14H2,1H3,(H,25,31)(H,26,32)
InChIKeyUNFRPCCDZDJQMH-UHFFFAOYSA-N
XLogP3.38
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide (CID 1463839) is 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide is COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccc(F)c3)n2)cc1.
What is the InChIKey of 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
The InChIKey is UNFRPCCDZDJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c1-33-18-11-9-17(10-12-18)25-21(31)14-30-28-22(27-29-30)19-7-2-3-8-20(19)26-23(32)15-5-4-6-16(24)13-15/h2-13H,14H2,1H3,(H,25,31)(H,26,32).
What are the key properties of 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide?
3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide has a molecular weight of 446.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 1463839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).