2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide

C29H34ClFN2O4 — CID 45270803

IUPAC2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide
SMILESCOCC(O)CN(Cc1ccc(F)cc1)C(=O)CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C29H34ClFN2O4/c1-36-20-26(34)18-33(17-22-2-8-25(31)9-3-22)29(35)16-21-12-14-32(15-13-21)19-27-10-11-28(37-27)23-4-6-24(30)7-5-23/h2-11,21,26,34H,12-20H2,1H3
InChIKeyIASPSPWFDMHKDS-UHFFFAOYSA-N
MW529.05 g/mol
LogP5.38
Rot. Bonds11

About 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide

2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide (PubChem CID 45270803) has the molecular formula C29H34ClFN2O4 and a molecular weight of 529.05 g/mol. Its IUPAC name is 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide
PubChem CID45270803
Molecular FormulaC29H34ClFN2O4
Molecular Weight529.05 g/mol
Exact Mass528.22
IUPAC Name2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide
SMILESCOCC(O)CN(Cc1ccc(F)cc1)C(=O)CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C29H34ClFN2O4/c1-36-20-26(34)18-33(17-22-2-8-25(31)9-3-22)29(35)16-21-12-14-32(15-13-21)19-27-10-11-28(37-27)23-4-6-24(30)7-5-23/h2-11,21,26,34H,12-20H2,1H3
InChIKeyIASPSPWFDMHKDS-UHFFFAOYSA-N
XLogP5.38
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.05
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide?
The IUPAC name of 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide (CID 45270803) is 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide?
The canonical SMILES for 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide is COCC(O)CN(Cc1ccc(F)cc1)C(=O)CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide?
The InChIKey is IASPSPWFDMHKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN2O4/c1-36-20-26(34)18-33(17-22-2-8-25(31)9-3-22)29(35)16-21-12-14-32(15-13-21)19-27-10-11-28(37-27)23-4-6-24(30)7-5-23/h2-11,21,26,34H,12-20H2,1H3.
What are the key properties of 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide?
2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide has a molecular weight of 529.05 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)acetamide is sourced from PubChem (CID 45270803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).