2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile

C23H21FN6O2 — CID 78094703

IUPAC2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile
SMILESN#Cc1cc(C=CC2(O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc1F
InChIInChI=1S/C23H21FN6O2/c24-21-6-3-18(13-19(21)15-25)7-8-23(32)9-11-29(12-10-23)22(31)14-17-1-4-20(5-2-17)30-16-26-27-28-30/h1-8,13,16,32H,9-12,14H2
InChIKeyLEHWVYKDHWKCFK-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.28
Rot. Bonds5

About 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile

2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile (PubChem CID 78094703) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile
PubChem CID78094703
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile
SMILESN#Cc1cc(C=CC2(O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc1F
InChIInChI=1S/C23H21FN6O2/c24-21-6-3-18(13-19(21)15-25)7-8-23(32)9-11-29(12-10-23)22(31)14-17-1-4-20(5-2-17)30-16-26-27-28-30/h1-8,13,16,32H,9-12,14H2
InChIKeyLEHWVYKDHWKCFK-UHFFFAOYSA-N
XLogP2.28
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile (CID 78094703) is 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile is N#Cc1cc(C=CC2(O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile?
The InChIKey is LEHWVYKDHWKCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c24-21-6-3-18(13-19(21)15-25)7-8-23(32)9-11-29(12-10-23)22(31)14-17-1-4-20(5-2-17)30-16-26-27-28-30/h1-8,13,16,32H,9-12,14H2.
What are the key properties of 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile?
2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile has a molecular weight of 432.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile is sourced from PubChem (CID 78094703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).