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

C22H22F2N4O2 — CID 75528351

IUPAC2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(F)cc4F)CC3)n[nH]2)cc1
InChIInChI=1S/C22H22F2N4O2/c1-30-17-5-2-14(3-6-17)20-13-21(27-26-20)28-10-8-16(9-11-28)25-22(29)18-7-4-15(23)12-19(18)24/h2-7,12-13,16H,8-11H2,1H3,(H,25,29)(H,26,27)
InChIKeyJOTJBCMWLBXYHR-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.76
Rot. Bonds5

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

2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide (PubChem CID 75528351) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
PubChem CID75528351
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(F)cc4F)CC3)n[nH]2)cc1
InChIInChI=1S/C22H22F2N4O2/c1-30-17-5-2-14(3-6-17)20-13-21(27-26-20)28-10-8-16(9-11-28)25-22(29)18-7-4-15(23)12-19(18)24/h2-7,12-13,16H,8-11H2,1H3,(H,25,29)(H,26,27)
InChIKeyJOTJBCMWLBXYHR-UHFFFAOYSA-N
XLogP3.76
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide (CID 75528351) is 2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide is COc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(F)cc4F)CC3)n[nH]2)cc1.
What is the InChIKey of 2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
The InChIKey is JOTJBCMWLBXYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-30-17-5-2-14(3-6-17)20-13-21(27-26-20)28-10-8-16(9-11-28)25-22(29)18-7-4-15(23)12-19(18)24/h2-7,12-13,16H,8-11H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide has a molecular weight of 412.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 75528351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).