N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide

C29H28ClFN2O5 — CID 122470779

About N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide

N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide (PubChem CID 122470779) has the molecular formula C29H28ClFN2O5 and a molecular weight of 539.00 g/mol. Its IUPAC name is N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide
• PubChem CID: 122470779
• Molecular Formula: C29H28ClFN2O5
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(Cl)c2c(c1)OCCO2)C(=O)c1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H28ClFN2O5/c30-23-15-21(16-25-28(23)38-14-13-37-25)26(34)24(17-33-11-1-2-12-33)32-29(36)27(35)20-5-3-18(4-6-20)19-7-9-22(31)10-8-19/h3-10,15-16,24,26,34H,1-2,11-14,17H2,(H,32,36)/t24-,26-/m1/s1
• InChIKey: YMCNCESCSZYJJN-AOYPEHQESA-N
• XLogP: 4.41
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

The IUPAC name of N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide (CID 122470779) is N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide.

What is the SMILES notation for N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

The canonical SMILES for N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(Cl)c2c(c1)OCCO2)C(=O)c1ccc(-c2ccc(F)cc2)cc1.

What is the InChIKey of N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

The InChIKey is YMCNCESCSZYJJN-AOYPEHQESA-N. The full InChI is InChI=1S/C29H28ClFN2O5/c30-23-15-21(16-25-28(23)38-14-13-37-25)26(34)24(17-33-11-1-2-12-33)32-29(36)27(35)20-5-3-18(4-6-20)19-7-9-22(31)10-8-19/h3-10,15-16,24,26,34H,1-2,11-14,17H2,(H,32,36)/t24-,26-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide?

N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide has a molecular weight of 539.00 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide is sourced from PubChem (CID 122470779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).