(5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

C27H30FN3O5 — CID 42317181

About (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

(5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione (PubChem CID 42317181) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• PubChem CID: 42317181
• Molecular Formula: C27H30FN3O5
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• SMILES: COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)C1=O
• InChI: InChI=1S/C27H30FN3O5/c1-35-15-14-31-25(33)27(29-26(31)34,17-18-6-8-21(28)9-7-18)20-10-12-30(13-11-20)24(32)23-16-19-4-2-3-5-22(19)36-23/h2-9,20,23H,10-17H2,1H3,(H,29,34)/t23-,27+/m1/s1
• InChIKey: ZKIMYOIBQHRUCV-KCWPFWIISA-N
• XLogP: 2.55
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione (CID 42317181) is (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione is COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)C1=O.

What is the InChIKey of (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?

The InChIKey is ZKIMYOIBQHRUCV-KCWPFWIISA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-35-15-14-31-25(33)27(29-26(31)34,17-18-6-8-21(28)9-7-18)20-10-12-30(13-11-20)24(32)23-16-19-4-2-3-5-22(19)36-23/h2-9,20,23H,10-17H2,1H3,(H,29,34)/t23-,27+/m1/s1.

What are the key properties of (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?

(5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione has a molecular weight of 495.55 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42317181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).