1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

C31H33Cl2N3O2 — CID 54112515

IUPAC1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESNC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C31H33Cl2N3O2/c32-26-12-11-25(19-27(26)33)30(20-28(37)36(22-30)21-23-7-3-1-4-8-23)13-16-35-17-14-31(15-18-35,29(34)38)24-9-5-2-6-10-24/h1-12,19H,13-18,20-22H2,(H2,34,38)
InChIKeyNICAQILMIFKWPA-UHFFFAOYSA-N
MW550.53 g/mol
LogP5.57
Rot. Bonds8

About 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 54112515) has the molecular formula C31H33Cl2N3O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
PubChem CID54112515
Molecular FormulaC31H33Cl2N3O2
Molecular Weight550.53 g/mol
Exact Mass549.19
IUPAC Name1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESNC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C31H33Cl2N3O2/c32-26-12-11-25(19-27(26)33)30(20-28(37)36(22-30)21-23-7-3-1-4-8-23)13-16-35-17-14-31(15-18-35,29(34)38)24-9-5-2-6-10-24/h1-12,19H,13-18,20-22H2,(H2,34,38)
InChIKeyNICAQILMIFKWPA-UHFFFAOYSA-N
XLogP5.57
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (CID 54112515) is 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is NC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CC(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is NICAQILMIFKWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O2/c32-26-12-11-25(19-27(26)33)30(20-28(37)36(22-30)21-23-7-3-1-4-8-23)13-16-35-17-14-31(15-18-35,29(34)38)24-9-5-2-6-10-24/h1-12,19H,13-18,20-22H2,(H2,34,38).
What are the key properties of 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 550.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 54112515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).