(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

C25H27F2N3O4 — CID 42164166

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (PubChem CID 42164166) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• PubChem CID: 42164166
• Molecular Formula: C25H27F2N3O4
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.20
• IUPAC Name: (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• SMILES: CC[C@@]1(C2CCN(Cc3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C25H27F2N3O4/c1-2-25(18-5-7-29(8-6-18)13-17-9-19(26)12-20(27)10-17)23(31)30(24(32)28-25)14-16-3-4-21-22(11-16)34-15-33-21/h3-4,9-12,18H,2,5-8,13-15H2,1H3,(H,28,32)/t25-/m0/s1
• InChIKey: STOBSERJRRFETF-VWLOTQADSA-N
• XLogP: 3.81
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	3.81
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)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (CID 42164166) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is CC[C@@]1(C2CCN(Cc3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

The InChIKey is STOBSERJRRFETF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-2-25(18-5-7-29(8-6-18)13-17-9-19(26)12-20(27)10-17)23(31)30(24(32)28-25)14-16-3-4-21-22(11-16)34-15-33-21/h3-4,9-12,18H,2,5-8,13-15H2,1H3,(H,28,32)/t25-/m0/s1.

What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione has a molecular weight of 471.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 42164166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).