2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide

C21H20ClFN4O — CID 91887835

IUPAC2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccccc1Cl
InChIInChI=1S/C21H20ClFN4O/c22-18-6-2-1-5-17(18)21(28)24-16-4-3-11-27(13-16)20-12-19(25-26-20)14-7-9-15(23)10-8-14/h1-2,5-10,12,16H,3-4,11,13H2,(H,24,28)(H,25,26)
InChIKeyQJNZGGXHNZEXGD-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.27
Rot. Bonds4

About 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide

2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (PubChem CID 91887835) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
PubChem CID91887835
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccccc1Cl
InChIInChI=1S/C21H20ClFN4O/c22-18-6-2-1-5-17(18)21(28)24-16-4-3-11-27(13-16)20-12-19(25-26-20)14-7-9-15(23)10-8-14/h1-2,5-10,12,16H,3-4,11,13H2,(H,24,28)(H,25,26)
InChIKeyQJNZGGXHNZEXGD-UHFFFAOYSA-N
XLogP4.27
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (CID 91887835) is 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is O=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The InChIKey is QJNZGGXHNZEXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-18-6-2-1-5-17(18)21(28)24-16-4-3-11-27(13-16)20-12-19(25-26-20)14-7-9-15(23)10-8-14/h1-2,5-10,12,16H,3-4,11,13H2,(H,24,28)(H,25,26).
What are the key properties of 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide has a molecular weight of 398.87 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 91887835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).