5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide

C25H28F2N4O2 — CID 156574681

IUPAC5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide
SMILESCC(C)Oc1ccc(F)cc1-c1cc(CNC(=O)c2cc(F)ccc2N2CCCCC2)[nH]n1
InChIInChI=1S/C25H28F2N4O2/c1-16(2)33-24-9-7-18(27)12-20(24)22-14-19(29-30-22)15-28-25(32)21-13-17(26)6-8-23(21)31-10-4-3-5-11-31/h6-9,12-14,16H,3-5,10-11,15H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyZNCSVNUDSJLJRU-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.06
Rot. Bonds7

About 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide

5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide (PubChem CID 156574681) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide
PubChem CID156574681
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide
SMILESCC(C)Oc1ccc(F)cc1-c1cc(CNC(=O)c2cc(F)ccc2N2CCCCC2)[nH]n1
InChIInChI=1S/C25H28F2N4O2/c1-16(2)33-24-9-7-18(27)12-20(24)22-14-19(29-30-22)15-28-25(32)21-13-17(26)6-8-23(21)31-10-4-3-5-11-31/h6-9,12-14,16H,3-5,10-11,15H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyZNCSVNUDSJLJRU-UHFFFAOYSA-N
XLogP5.06
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide (CID 156574681) is 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide is CC(C)Oc1ccc(F)cc1-c1cc(CNC(=O)c2cc(F)ccc2N2CCCCC2)[nH]n1.
What is the InChIKey of 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide?
The InChIKey is ZNCSVNUDSJLJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-16(2)33-24-9-7-18(27)12-20(24)22-14-19(29-30-22)15-28-25(32)21-13-17(26)6-8-23(21)31-10-4-3-5-11-31/h6-9,12-14,16H,3-5,10-11,15H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide?
5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide has a molecular weight of 454.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[3-(5-fluoro-2-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 156574681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).