1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

C33H37Cl2N3O2 — CID 515013

IUPAC1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C33H37Cl2N3O2/c34-30-13-12-29(22-31(30)35)38(33(40)28-21-32(39)37(24-28)23-27-10-5-2-6-11-27)17-7-16-36-18-14-26(15-19-36)20-25-8-3-1-4-9-25/h1-6,8-13,22,26,28H,7,14-21,23-24H2
InChIKeyBFKJUWWBLJSSRU-UHFFFAOYSA-N
MW578.58 g/mol
LogP6.72
Rot. Bonds10

About 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 515013) has the molecular formula C33H37Cl2N3O2 and a molecular weight of 578.58 g/mol. Its IUPAC name is 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID515013
Molecular FormulaC33H37Cl2N3O2
Molecular Weight578.58 g/mol
Exact Mass577.23
IUPAC Name1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C33H37Cl2N3O2/c34-30-13-12-29(22-31(30)35)38(33(40)28-21-32(39)37(24-28)23-27-10-5-2-6-11-27)17-7-16-36-18-14-26(15-19-36)20-25-8-3-1-4-9-25/h1-6,8-13,22,26,28H,7,14-21,23-24H2
InChIKeyBFKJUWWBLJSSRU-UHFFFAOYSA-N
XLogP6.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 515013) is 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C1CC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BFKJUWWBLJSSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O2/c34-30-13-12-29(22-31(30)35)38(33(40)28-21-32(39)37(24-28)23-27-10-5-2-6-11-27)17-7-16-36-18-14-26(15-19-36)20-25-8-3-1-4-9-25/h1-6,8-13,22,26,28H,7,14-21,23-24H2.
What are the key properties of 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 515013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).