N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide

C29H35FN4O3 — CID 66659925

IUPACN-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccn2)cc1)N(Cc1ccc(F)cc1)C1CCN(CCC2CCOCO2)CC1
InChIInChI=1S/C29H35FN4O3/c30-25-6-2-24(3-7-25)21-33(26-10-16-32(17-11-26)18-12-28-13-19-36-22-37-28)29(35)20-23-4-8-27(9-5-23)34-15-1-14-31-34/h1-9,14-15,26,28H,10-13,16-22H2
InChIKeyWZEGFNLBOPSDGH-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.20
Rot. Bonds9

About N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide

N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide (PubChem CID 66659925) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide
PubChem CID66659925
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC NameN-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccn2)cc1)N(Cc1ccc(F)cc1)C1CCN(CCC2CCOCO2)CC1
InChIInChI=1S/C29H35FN4O3/c30-25-6-2-24(3-7-25)21-33(26-10-16-32(17-11-26)18-12-28-13-19-36-22-37-28)29(35)20-23-4-8-27(9-5-23)34-15-1-14-31-34/h1-9,14-15,26,28H,10-13,16-22H2
InChIKeyWZEGFNLBOPSDGH-UHFFFAOYSA-N
XLogP4.20
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide?
The IUPAC name of N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide (CID 66659925) is N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide.
What is the SMILES notation for N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide?
The canonical SMILES for N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide is O=C(Cc1ccc(-n2cccn2)cc1)N(Cc1ccc(F)cc1)C1CCN(CCC2CCOCO2)CC1.
What is the InChIKey of N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide?
The InChIKey is WZEGFNLBOPSDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O3/c30-25-6-2-24(3-7-25)21-33(26-10-16-32(17-11-26)18-12-28-13-19-36-22-37-28)29(35)20-23-4-8-27(9-5-23)34-15-1-14-31-34/h1-9,14-15,26,28H,10-13,16-22H2.
What are the key properties of N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide?
N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide has a molecular weight of 506.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide is sourced from PubChem (CID 66659925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).