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

C29H30FN3O3 — CID 45273632

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

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxybenzoyl)piperidin-4-ylidene]acetamide (PubChem CID 45273632) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxybenzoyl)piperidin-4-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxybenzoyl)piperidin-4-ylidene]acetamide
• PubChem CID: 45273632
• Molecular Formula: C29H30FN3O3
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.23
• IUPAC Name: N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxybenzoyl)piperidin-4-ylidene]acetamide
• SMILES: O=C(C=C1CCN(C(=O)c2cccc(O)c2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
• InChI: InChI=1S/C29H30FN3O3/c30-25-7-6-22-14-21(4-5-23(22)16-25)18-32-11-10-26(19-32)31-28(35)15-20-8-12-33(13-9-20)29(36)24-2-1-3-27(34)17-24/h1-7,14-17,26,34H,8-13,18-19H2,(H,31,35)/t26-/m1/s1
• InChIKey: YOHNUIZUGOQKIN-AREMUKBSSA-N
• XLogP: 4.24
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
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-hydroxybenzoyl)piperidin-4-ylidene]acetamide?

The IUPAC name of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxybenzoyl)piperidin-4-ylidene]acetamide (CID 45273632) is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxybenzoyl)piperidin-4-ylidene]acetamide.

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

The canonical SMILES for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxybenzoyl)piperidin-4-ylidene]acetamide is O=C(C=C1CCN(C(=O)c2cccc(O)c2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1.

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

The InChIKey is YOHNUIZUGOQKIN-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30FN3O3/c30-25-7-6-22-14-21(4-5-23(22)16-25)18-32-11-10-26(19-32)31-28(35)15-20-8-12-33(13-9-20)29(36)24-2-1-3-27(34)17-24/h1-7,14-17,26,34H,8-13,18-19H2,(H,31,35)/t26-/m1/s1.

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

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxybenzoyl)piperidin-4-ylidene]acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 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-hydroxybenzoyl)piperidin-4-ylidene]acetamide is sourced from PubChem (CID 45273632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).