(5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

C27H32FN3O5 — CID 42452261

About (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

(5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42452261) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 42452261
• Molecular Formula: C27H32FN3O5
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.23
• IUPAC Name: (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: CC[C@@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O
• InChI: InChI=1S/C27H32FN3O5/c1-3-27(19-10-12-30(13-11-19)15-18-8-9-21(28)24(14-18)34-2)25(32)31(26(33)29-27)16-20-17-35-22-6-4-5-7-23(22)36-20/h4-9,14,19-20H,3,10-13,15-17H2,1-2H3,(H,29,33)/t20-,27-/m0/s1
• InChIKey: UTMKMXBDLQIHPB-DCFHFQCYSA-N
• XLogP: 3.59
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 42452261) is (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is CC[C@@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O.

What is the InChIKey of (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is UTMKMXBDLQIHPB-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-3-27(19-10-12-30(13-11-19)15-18-8-9-21(28)24(14-18)34-2)25(32)31(26(33)29-27)16-20-17-35-22-6-4-5-7-23(22)36-20/h4-9,14,19-20H,3,10-13,15-17H2,1-2H3,(H,29,33)/t20-,27-/m0/s1.

What are the key properties of (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

(5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 497.57 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-ethyl-5-[1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42452261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).