N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide

C24H21FN6O3 — CID 1081803

IUPACN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H21FN6O3/c1-2-34-19-13-11-18(12-14-19)26-22(32)15-31-29-23(28-30-31)20-5-3-4-6-21(20)27-24(33)16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3,(H,26,32)(H,27,33)
InChIKeyZTRTXMOCJHFYQO-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.77
Rot. Bonds8

About N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide

N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide (PubChem CID 1081803) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
PubChem CID1081803
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC NameN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H21FN6O3/c1-2-34-19-13-11-18(12-14-19)26-22(32)15-31-29-23(28-30-31)20-5-3-4-6-21(20)27-24(33)16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3,(H,26,32)(H,27,33)
InChIKeyZTRTXMOCJHFYQO-UHFFFAOYSA-N
XLogP3.77
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide (CID 1081803) is N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide is CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide?
The InChIKey is ZTRTXMOCJHFYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-2-34-19-13-11-18(12-14-19)26-22(32)15-31-29-23(28-30-31)20-5-3-4-6-21(20)27-24(33)16-7-9-17(25)10-8-16/h3-14H,2,15H2,1H3,(H,26,32)(H,27,33).
What are the key properties of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide?
N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide has a molecular weight of 460.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 1081803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).