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

C21H19ClF2N4O — CID 91887887

IUPAC2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClF2N4O/c22-18-10-15(24)7-8-17(18)21(29)25-16-2-1-9-28(12-16)20-11-19(26-27-20)13-3-5-14(23)6-4-13/h3-8,10-11,16H,1-2,9,12H2,(H,25,29)(H,26,27)
InChIKeyMYTQOSILGAMFCP-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.41
Rot. Bonds4

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

2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (PubChem CID 91887887) has the molecular formula C21H19ClF2N4O and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
PubChem CID91887887
Molecular FormulaC21H19ClF2N4O
Molecular Weight416.86 g/mol
Exact Mass416.12
IUPAC Name2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClF2N4O/c22-18-10-15(24)7-8-17(18)21(29)25-16-2-1-9-28(12-16)20-11-19(26-27-20)13-3-5-14(23)6-4-13/h3-8,10-11,16H,1-2,9,12H2,(H,25,29)(H,26,27)
InChIKeyMYTQOSILGAMFCP-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-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (CID 91887887) is 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is O=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The InChIKey is MYTQOSILGAMFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O/c22-18-10-15(24)7-8-17(18)21(29)25-16-2-1-9-28(12-16)20-11-19(26-27-20)13-3-5-14(23)6-4-13/h3-8,10-11,16H,1-2,9,12H2,(H,25,29)(H,26,27).
What are the key properties of 2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
2-chloro-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-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-4-fluoro-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 91887887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).