N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide

C30H41FN2O4 — CID 69454533

IUPACN-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C3COC(C)(C)CO3)CC2)cc1
InChIInChI=1S/C30H41FN2O4/c1-22(2)19-35-27-11-7-23(8-12-27)17-28(34)33(18-24-5-9-25(31)10-6-24)26-13-15-32(16-14-26)29-20-37-30(3,4)21-36-29/h5-12,22,26,29H,13-21H2,1-4H3
InChIKeySPANIRJFJPMTFP-UHFFFAOYSA-N
MW512.67 g/mol
LogP5.05
Rot. Bonds9

About N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide

N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide (PubChem CID 69454533) has the molecular formula C30H41FN2O4 and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
PubChem CID69454533
Molecular FormulaC30H41FN2O4
Molecular Weight512.67 g/mol
Exact Mass512.31
IUPAC NameN-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C3COC(C)(C)CO3)CC2)cc1
InChIInChI=1S/C30H41FN2O4/c1-22(2)19-35-27-11-7-23(8-12-27)17-28(34)33(18-24-5-9-25(31)10-6-24)26-13-15-32(16-14-26)29-20-37-30(3,4)21-36-29/h5-12,22,26,29H,13-21H2,1-4H3
InChIKeySPANIRJFJPMTFP-UHFFFAOYSA-N
XLogP5.05
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 10394247
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]-N-piperidin-4-ylacetamide
CID 10097003
N-[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10394246
N-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 10369884
N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10416174
N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 10100897
N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 10100539
N-[(4-fluorophenyl)methyl]-N-[1-[2-[(4S)-4-methyl-1,3-dioxolan-2-yl]ethyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10348614
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]-N-[1-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidin-4-yl]acetamide
CID 10482591
N-[1-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10101479
N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-3-[4-(2-methylpropoxy)phenyl]propanamide
CID 58478685
N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10078656

Frequently Asked Questions

What is the IUPAC name of N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?
The IUPAC name of N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide (CID 69454533) is N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide.
What is the SMILES notation for N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?
The canonical SMILES for N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide is CC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C3COC(C)(C)CO3)CC2)cc1.
What is the InChIKey of N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?
The InChIKey is SPANIRJFJPMTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O4/c1-22(2)19-35-27-11-7-23(8-12-27)17-28(34)33(18-24-5-9-25(31)10-6-24)26-13-15-32(16-14-26)29-20-37-30(3,4)21-36-29/h5-12,22,26,29H,13-21H2,1-4H3.
What are the key properties of N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide?
N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide has a molecular weight of 512.67 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5,5-dimethyl-1,4-dioxan-2-yl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide is sourced from PubChem (CID 69454533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).