N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide

C30H32FN3O4 — CID 45273639

About N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide (PubChem CID 45273639) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide
• PubChem CID: 45273639
• Molecular Formula: C30H32FN3O4
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.24
• IUPAC Name: N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide
• SMILES: COc1cccc(O)c1C(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
• InChI: InChI=1S/C30H32FN3O4/c1-38-27-4-2-3-26(35)29(27)30(37)34-13-9-20(10-14-34)16-28(36)32-25-11-12-33(19-25)18-21-5-6-23-17-24(31)8-7-22(23)15-21/h2-8,15-17,25,35H,9-14,18-19H2,1H3,(H,32,36)/t25-/m1/s1
• InChIKey: POLVMCDWJGUXGJ-RUZDIDTESA-N
• XLogP: 4.25
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide?

The IUPAC name of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide (CID 45273639) is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide.

What is the SMILES notation for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide?

The canonical SMILES for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide is COc1cccc(O)c1C(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1.

What is the InChIKey of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide?

The InChIKey is POLVMCDWJGUXGJ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-38-27-4-2-3-26(35)29(27)30(37)34-13-9-20(10-14-34)16-28(36)32-25-11-12-33(19-25)18-21-5-6-23-17-24(31)8-7-22(23)15-21/h2-8,15-17,25,35H,9-14,18-19H2,1H3,(H,32,36)/t25-/m1/s1.

What are the key properties of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide?

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide has a molecular weight of 517.60 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-6-methoxybenzoyl)piperidin-4-ylidene]acetamide is sourced from PubChem (CID 45273639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).