N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid

C32H43FN2O8 — CID 10416174

IUPACN-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
SMILESCC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C30H41FN2O4.C2H2O4/c1-23(2)22-37-28-10-6-24(7-11-28)20-29(34)33(21-25-4-8-26(31)9-5-25)27-12-15-32(16-13-27)17-14-30-35-18-3-19-36-30;3-1(4)2(5)6/h4-11,23,27,30H,3,12-22H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNTJOPEHCAXUPEP-UHFFFAOYSA-N
MW602.70 g/mol
LogP4.20
Rot. Bonds11

About N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid

N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid (PubChem CID 10416174) has the molecular formula C32H43FN2O8 and a molecular weight of 602.70 g/mol. Its IUPAC name is N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
PubChem CID10416174
Molecular FormulaC32H43FN2O8
Molecular Weight602.70 g/mol
Exact Mass602.30
IUPAC NameN-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
SMILESCC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C30H41FN2O4.C2H2O4/c1-23(2)22-37-28-10-6-24(7-11-28)20-29(34)33(21-25-4-8-26(31)9-5-25)27-12-15-32(16-13-27)17-14-30-35-18-3-19-36-30;3-1(4)2(5)6/h4-11,23,27,30H,3,12-22H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNTJOPEHCAXUPEP-UHFFFAOYSA-N
XLogP4.20
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid?
The IUPAC name of 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) is N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid.
What is the SMILES notation for N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid?
The canonical SMILES for N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid is CC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCC3OCCCO3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid?
The InChIKey is NTJOPEHCAXUPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O4.C2H2O4/c1-23(2)22-37-28-10-6-24(7-11-28)20-29(34)33(21-25-4-8-26(31)9-5-25)27-12-15-32(16-13-27)17-14-30-35-18-3-19-36-30;3-1(4)2(5)6/h4-11,23,27,30H,3,12-22H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid?
N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid has a molecular weight of 602.70 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid is sourced from PubChem (CID 10416174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).