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

C30H32FN3O3 — CID 45273689

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

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide (PubChem CID 45273689) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide
• PubChem CID: 45273689
• Molecular Formula: C30H32FN3O3
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.24
• IUPAC Name: N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide
• SMILES: COc1cccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c1
• InChI: InChI=1S/C30H32FN3O3/c1-37-28-4-2-3-25(18-28)30(36)34-13-9-21(10-14-34)16-29(35)32-27-11-12-33(20-27)19-22-5-6-24-17-26(31)8-7-23(24)15-22/h2-8,15-18,27H,9-14,19-20H2,1H3,(H,32,35)/t27-/m1/s1
• InChIKey: NBOPVSYZBBKACL-HHHXNRCGSA-N
• XLogP: 4.54
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide?

The IUPAC name of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide (CID 45273689) is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide.

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

The canonical SMILES for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide is COc1cccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c1.

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

The InChIKey is NBOPVSYZBBKACL-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-37-28-4-2-3-25(18-28)30(36)34-13-9-21(10-14-34)16-29(35)32-27-11-12-33(20-27)19-22-5-6-24-17-26(31)8-7-23(24)15-22/h2-8,15-18,27H,9-14,19-20H2,1H3,(H,32,35)/t27-/m1/s1.

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

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide has a molecular weight of 501.60 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide is sourced from PubChem (CID 45273689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).