2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide

C27H32ClFN4O2 — CID 71586171

IUPAC2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCC(Oc3ccc(F)c(Cl)c3)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H32ClFN4O2/c1-19(2)14-22-15-20(31-33(22)21-6-4-3-5-7-21)17-30-27(34)18-32-12-10-23(11-13-32)35-24-8-9-26(29)25(28)16-24/h3-9,15-16,19,23H,10-14,17-18H2,1-2H3,(H,30,34)
InChIKeyHPVYOKGBROXUEK-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.02
Rot. Bonds9

About 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide

2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide (PubChem CID 71586171) has the molecular formula C27H32ClFN4O2 and a molecular weight of 499.03 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
PubChem CID71586171
Molecular FormulaC27H32ClFN4O2
Molecular Weight499.03 g/mol
Exact Mass498.22
IUPAC Name2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
SMILESCC(C)Cc1cc(CNC(=O)CN2CCC(Oc3ccc(F)c(Cl)c3)CC2)nn1-c1ccccc1
InChIInChI=1S/C27H32ClFN4O2/c1-19(2)14-22-15-20(31-33(22)21-6-4-3-5-7-21)17-30-27(34)18-32-12-10-23(11-13-32)35-24-8-9-26(29)25(28)16-24/h3-9,15-16,19,23H,10-14,17-18H2,1-2H3,(H,30,34)
InChIKeyHPVYOKGBROXUEK-UHFFFAOYSA-N
XLogP5.02
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide (CID 71586171) is 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide is CC(C)Cc1cc(CNC(=O)CN2CCC(Oc3ccc(F)c(Cl)c3)CC2)nn1-c1ccccc1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
The InChIKey is HPVYOKGBROXUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O2/c1-19(2)14-22-15-20(31-33(22)21-6-4-3-5-7-21)17-30-27(34)18-32-12-10-23(11-13-32)35-24-8-9-26(29)25(28)16-24/h3-9,15-16,19,23H,10-14,17-18H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide?
2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide has a molecular weight of 499.03 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide is sourced from PubChem (CID 71586171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).