[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate

C31H34Cl2N2O3 — CID 54080014

IUPAC[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(OC(=O)CCc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H34Cl2N2O3/c1-23(36)34-31(26-10-6-3-7-11-26)17-20-35(21-18-31)19-16-29(25-13-14-27(32)28(33)22-25)38-30(37)15-12-24-8-4-2-5-9-24/h2-11,13-14,22,29H,12,15-21H2,1H3,(H,34,36)
InChIKeyMMLBQIPIKRABIG-UHFFFAOYSA-N
MW553.53 g/mol
LogP6.73
Rot. Bonds10

About [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate

[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate (PubChem CID 54080014) has the molecular formula C31H34Cl2N2O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate
PubChem CID54080014
Molecular FormulaC31H34Cl2N2O3
Molecular Weight553.53 g/mol
Exact Mass552.19
IUPAC Name[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(OC(=O)CCc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H34Cl2N2O3/c1-23(36)34-31(26-10-6-3-7-11-26)17-20-35(21-18-31)19-16-29(25-13-14-27(32)28(33)22-25)38-30(37)15-12-24-8-4-2-5-9-24/h2-11,13-14,22,29H,12,15-21H2,1H3,(H,34,36)
InChIKeyMMLBQIPIKRABIG-UHFFFAOYSA-N
XLogP6.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate?
The IUPAC name of [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate (CID 54080014) is [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate.
What is the SMILES notation for [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate?
The canonical SMILES for [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate is CC(=O)NC1(c2ccccc2)CCN(CCC(OC(=O)CCc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate?
The InChIKey is MMLBQIPIKRABIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O3/c1-23(36)34-31(26-10-6-3-7-11-26)17-20-35(21-18-31)19-16-29(25-13-14-27(32)28(33)22-25)38-30(37)15-12-24-8-4-2-5-9-24/h2-11,13-14,22,29H,12,15-21H2,1H3,(H,34,36).
What are the key properties of [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate?
[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate has a molecular weight of 553.53 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate is sourced from PubChem (CID 54080014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).