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

C21H19ClF2N4O — CID 75528426

IUPAC2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1)c1cc(F)ccc1Cl
InChIInChI=1S/C21H19ClF2N4O/c22-18-6-5-15(24)11-17(18)21(29)25-16-7-9-28(10-8-16)20-12-19(26-27-20)13-1-3-14(23)4-2-13/h1-6,11-12,16H,7-10H2,(H,25,29)(H,26,27)
InChIKeyJMAGYOKCGJBBNH-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.41
Rot. Bonds4

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

2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide (PubChem CID 75528426) has the molecular formula C21H19ClF2N4O and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
PubChem CID75528426
Molecular FormulaC21H19ClF2N4O
Molecular Weight416.86 g/mol
Exact Mass416.12
IUPAC Name2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1)c1cc(F)ccc1Cl
InChIInChI=1S/C21H19ClF2N4O/c22-18-6-5-15(24)11-17(18)21(29)25-16-7-9-28(10-8-16)20-12-19(26-27-20)13-1-3-14(23)4-2-13/h1-6,11-12,16H,7-10H2,(H,25,29)(H,26,27)
InChIKeyJMAGYOKCGJBBNH-UHFFFAOYSA-N
XLogP4.41
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
The IUPAC name of 2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide (CID 75528426) is 2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
The InChIKey is JMAGYOKCGJBBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O/c22-18-6-5-15(24)11-17(18)21(29)25-16-7-9-28(10-8-16)20-12-19(26-27-20)13-1-3-14(23)4-2-13/h1-6,11-12,16H,7-10H2,(H,25,29)(H,26,27).
What are the key properties of 2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide has a molecular weight of 416.86 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 75528426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).