N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide

C28H28Cl2N2O4 — CID 123378125

About N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide (PubChem CID 123378125) has the molecular formula C28H28Cl2N2O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
• PubChem CID: 123378125
• Molecular Formula: C28H28Cl2N2O4
• Molecular Weight: 527.45 g/mol
• Exact Mass: 526.14
• IUPAC Name: N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(=O)c1ccc2cc(Cl)ccc2c1
• InChI: InChI=1S/C28H28Cl2N2O4/c29-21-7-5-17-13-19(4-3-18(17)14-21)27(34)28(35)31-24(16-32-11-1-2-12-32)26(33)20-6-10-25(23(30)15-20)36-22-8-9-22/h3-7,10,13-15,22,24,26,33H,1-2,8-9,11-12,16H2,(H,31,35)
• InChIKey: BQXAFRHLDUXCJI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide?

The IUPAC name of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide (CID 123378125) is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide.

What is the SMILES notation for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide?

The canonical SMILES for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(=O)c1ccc2cc(Cl)ccc2c1.

What is the InChIKey of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide?

The InChIKey is BQXAFRHLDUXCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4/c29-21-7-5-17-13-19(4-3-18(17)14-21)27(34)28(35)31-24(16-32-11-1-2-12-32)26(33)20-6-10-25(23(30)15-20)36-22-8-9-22/h3-7,10,13-15,22,24,26,33H,1-2,8-9,11-12,16H2,(H,31,35).

What are the key properties of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide?

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide has a molecular weight of 527.45 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide is sourced from PubChem (CID 123378125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).