(5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione

C26H37FN4O3 — CID 42275547

About (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione

(5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42275547) has the molecular formula C26H37FN4O3 and a molecular weight of 472.61 g/mol. Its IUPAC name is (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 42275547
• Molecular Formula: C26H37FN4O3
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.28
• IUPAC Name: (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: CC(C)/C=C/C(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1
• InChI: InChI=1S/C26H37FN4O3/c1-19(2)9-10-23(32)30-15-11-21(12-16-30)26(18-20-7-5-8-22(27)17-20)24(33)31(25(34)28-26)14-6-13-29(3)4/h5,7-10,17,19,21H,6,11-16,18H2,1-4H3,(H,28,34)/b10-9+/t26-/m1/s1
• InChIKey: ZNMSEFUERMLBMQ-ZMXFDXOUSA-N
• XLogP: 3.06
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 42275547) is (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione is CC(C)/C=C/C(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1.

What is the InChIKey of (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is ZNMSEFUERMLBMQ-ZMXFDXOUSA-N. The full InChI is InChI=1S/C26H37FN4O3/c1-19(2)9-10-23(32)30-15-11-21(12-16-30)26(18-20-7-5-8-22(27)17-20)24(33)31(25(34)28-26)14-6-13-29(3)4/h5,7-10,17,19,21H,6,11-16,18H2,1-4H3,(H,28,34)/b10-9+/t26-/m1/s1.

What are the key properties of (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

(5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 472.61 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42275547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).