4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide

C24H18FN5O — CID 68977237

IUPAC4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide
SMILESNC(=O)c1ccc(Cn2nnc(-c3cccc(C#CCc4ccc(F)cc4)c3)n2)cc1
InChIInChI=1S/C24H18FN5O/c25-22-13-9-17(10-14-22)3-1-4-18-5-2-6-21(15-18)24-27-29-30(28-24)16-19-7-11-20(12-8-19)23(26)31/h2,5-15H,3,16H2,(H2,26,31)
InChIKeyIMZWRIRLKLBBIJ-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.22
Rot. Bonds5

About 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide

4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide (PubChem CID 68977237) has the molecular formula C24H18FN5O and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide
PubChem CID68977237
Molecular FormulaC24H18FN5O
Molecular Weight411.44 g/mol
Exact Mass411.15
IUPAC Name4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide
SMILESNC(=O)c1ccc(Cn2nnc(-c3cccc(C#CCc4ccc(F)cc4)c3)n2)cc1
InChIInChI=1S/C24H18FN5O/c25-22-13-9-17(10-14-22)3-1-4-18-5-2-6-21(15-18)24-27-29-30(28-24)16-19-7-11-20(12-8-19)23(26)31/h2,5-15H,3,16H2,(H2,26,31)
InChIKeyIMZWRIRLKLBBIJ-UHFFFAOYSA-N
XLogP3.22
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide?
The IUPAC name of 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide (CID 68977237) is 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide is NC(=O)c1ccc(Cn2nnc(-c3cccc(C#CCc4ccc(F)cc4)c3)n2)cc1.
What is the InChIKey of 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide?
The InChIKey is IMZWRIRLKLBBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O/c25-22-13-9-17(10-14-22)3-1-4-18-5-2-6-21(15-18)24-27-29-30(28-24)16-19-7-11-20(12-8-19)23(26)31/h2,5-15H,3,16H2,(H2,26,31).
What are the key properties of 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide?
4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide has a molecular weight of 411.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[3-(4-fluorophenyl)prop-1-ynyl]phenyl]tetrazol-2-yl]methyl]benzamide is sourced from PubChem (CID 68977237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).