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

C22H22ClFN4O2 — CID 91887960

IUPAC2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCCC(NC(=O)c4ccc(F)cc4Cl)C3)n[nH]2)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-30-17-7-4-14(5-8-17)20-12-21(27-26-20)28-10-2-3-16(13-28)25-22(29)18-9-6-15(24)11-19(18)23/h4-9,11-12,16H,2-3,10,13H2,1H3,(H,25,29)(H,26,27)
InChIKeyQVIAMZHOLDSRQV-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.28
Rot. Bonds5

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

2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (PubChem CID 91887960) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
PubChem CID91887960
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCCC(NC(=O)c4ccc(F)cc4Cl)C3)n[nH]2)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-30-17-7-4-14(5-8-17)20-12-21(27-26-20)28-10-2-3-16(13-28)25-22(29)18-9-6-15(24)11-19(18)23/h4-9,11-12,16H,2-3,10,13H2,1H3,(H,25,29)(H,26,27)
InChIKeyQVIAMZHOLDSRQV-UHFFFAOYSA-N
XLogP4.28
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide (CID 91887960) is 2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is COc1ccc(-c2cc(N3CCCC(NC(=O)c4ccc(F)cc4Cl)C3)n[nH]2)cc1.
What is the InChIKey of 2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
The InChIKey is QVIAMZHOLDSRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-30-17-7-4-14(5-8-17)20-12-21(27-26-20)28-10-2-3-16(13-28)25-22(29)18-9-6-15(24)11-19(18)23/h4-9,11-12,16H,2-3,10,13H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide?
2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide has a molecular weight of 428.90 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 91887960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).