N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide

C32H36F2N2O4 — CID 15093870

IUPACN-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(NC(C)=O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)
InChIKeyRRWIDIYXIZDDHB-UHFFFAOYSA-N
MW550.65 g/mol
LogP5.74
Rot. Bonds11

About N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide

N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide (PubChem CID 15093870) has the molecular formula C32H36F2N2O4 and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide
PubChem CID15093870
Molecular FormulaC32H36F2N2O4
Molecular Weight550.65 g/mol
Exact Mass550.26
IUPAC NameN-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(NC(C)=O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38)
InChIKeyRRWIDIYXIZDDHB-UHFFFAOYSA-N
XLogP5.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide (CID 15093870) is N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(NC(C)=O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide?
The InChIKey is RRWIDIYXIZDDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N2O4/c1-22(37)24-5-14-30(31(21-24)39-3)40-20-4-17-36-18-15-27(16-19-36)32(35-23(2)38,25-6-10-28(33)11-7-25)26-8-12-29(34)13-9-26/h5-14,21,27H,4,15-20H2,1-3H3,(H,35,38).
What are the key properties of N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide?
N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide has a molecular weight of 550.65 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 15093870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).