N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide

C25H28F2N4O — CID 45181199

IUPACN-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide
SMILESCc1cc(F)ccc1NC(=O)CCC1CCCN(Cc2cn[nH]c2-c2cccc(F)c2)C1
InChIInChI=1S/C25H28F2N4O/c1-17-12-22(27)8-9-23(17)29-24(32)10-7-18-4-3-11-31(15-18)16-20-14-28-30-25(20)19-5-2-6-21(26)13-19/h2,5-6,8-9,12-14,18H,3-4,7,10-11,15-16H2,1H3,(H,28,30)(H,29,32)
InChIKeyAOWDZRRWLIPUML-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.29
Rot. Bonds7

About N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide

N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide (PubChem CID 45181199) has the molecular formula C25H28F2N4O and a molecular weight of 438.52 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide
PubChem CID45181199
Molecular FormulaC25H28F2N4O
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC NameN-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide
SMILESCc1cc(F)ccc1NC(=O)CCC1CCCN(Cc2cn[nH]c2-c2cccc(F)c2)C1
InChIInChI=1S/C25H28F2N4O/c1-17-12-22(27)8-9-23(17)29-24(32)10-7-18-4-3-11-31(15-18)16-20-14-28-30-25(20)19-5-2-6-21(26)13-19/h2,5-6,8-9,12-14,18H,3-4,7,10-11,15-16H2,1H3,(H,28,30)(H,29,32)
InChIKeyAOWDZRRWLIPUML-UHFFFAOYSA-N
XLogP5.29
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide (CID 45181199) is N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide is Cc1cc(F)ccc1NC(=O)CCC1CCCN(Cc2cn[nH]c2-c2cccc(F)c2)C1.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide?
The InChIKey is AOWDZRRWLIPUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O/c1-17-12-22(27)8-9-23(17)29-24(32)10-7-18-4-3-11-31(15-18)16-20-14-28-30-25(20)19-5-2-6-21(26)13-19/h2,5-6,8-9,12-14,18H,3-4,7,10-11,15-16H2,1H3,(H,28,30)(H,29,32).
What are the key properties of N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide?
N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide has a molecular weight of 438.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 45181199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).