3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide

C23H20FN5O — CID 123200831

IUPAC3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide
SMILESNC(=O)CC(Cc1ccc(-c2ccccc2)cc1)c1cc(F)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C23H20FN5O/c24-21-12-19(11-20(13-21)23-26-28-29-27-23)18(14-22(25)30)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,11-13,18H,10,14H2,(H2,25,30)(H,26,27,28,29)
InChIKeyVQMJCYJPLCEARS-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.87
Rot. Bonds7

About 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide

3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide (PubChem CID 123200831) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide.

Molecular Properties

Compound Name3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide
PubChem CID123200831
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide
SMILESNC(=O)CC(Cc1ccc(-c2ccccc2)cc1)c1cc(F)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C23H20FN5O/c24-21-12-19(11-20(13-21)23-26-28-29-27-23)18(14-22(25)30)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,11-13,18H,10,14H2,(H2,25,30)(H,26,27,28,29)
InChIKeyVQMJCYJPLCEARS-UHFFFAOYSA-N
XLogP3.87
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide?
The IUPAC name of 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide (CID 123200831) is 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide.
What is the SMILES notation for 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide?
The canonical SMILES for 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide is NC(=O)CC(Cc1ccc(-c2ccccc2)cc1)c1cc(F)cc(-c2nn[nH]n2)c1.
What is the InChIKey of 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide?
The InChIKey is VQMJCYJPLCEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c24-21-12-19(11-20(13-21)23-26-28-29-27-23)18(14-22(25)30)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,11-13,18H,10,14H2,(H2,25,30)(H,26,27,28,29).
What are the key properties of 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide?
3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide has a molecular weight of 401.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-4-(4-phenylphenyl)butanamide is sourced from PubChem (CID 123200831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).