benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate

C32H29F6N3O5 — CID 58701975

About benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate

benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate (PubChem CID 58701975) has the molecular formula C32H29F6N3O5 and a molecular weight of 649.59 g/mol. Its IUPAC name is benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate.

Molecular Properties

• Compound Name: benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
• PubChem CID: 58701975
• Molecular Formula: C32H29F6N3O5
• Molecular Weight: 649.59 g/mol
• Exact Mass: 649.20
• IUPAC Name: benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
• SMILES: C[C@@H](OC[C@@]1(c2ccccc2)CCC2(CN1C(=O)OCc1ccccc1)NC(=O)NC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H29F6N3O5/c1-20(22-14-24(31(33,34)35)16-25(15-22)32(36,37)38)46-19-30(23-10-6-3-7-11-23)13-12-29(26(42)39-27(43)40-29)18-41(30)28(44)45-17-21-8-4-2-5-9-21/h2-11,14-16,20H,12-13,17-19H2,1H3,(H2,39,40,42,43)/t20-,29?,30-/m1/s1
• InChIKey: XKVVLCYZRUQCDH-DVVOHRMSSA-N
• XLogP: 6.71
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.59
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
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 benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate?

The IUPAC name of benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate (CID 58701975) is benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate.

What is the SMILES notation for benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate?

The canonical SMILES for benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CCC2(CN1C(=O)OCc1ccccc1)NC(=O)NC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate?

The InChIKey is XKVVLCYZRUQCDH-DVVOHRMSSA-N. The full InChI is InChI=1S/C32H29F6N3O5/c1-20(22-14-24(31(33,34)35)16-25(15-22)32(36,37)38)46-19-30(23-10-6-3-7-11-23)13-12-29(26(42)39-27(43)40-29)18-41(30)28(44)45-17-21-8-4-2-5-9-21/h2-11,14-16,20H,12-13,17-19H2,1H3,(H2,39,40,42,43)/t20-,29?,30-/m1/s1.

What are the key properties of benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate?

benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate has a molecular weight of 649.59 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 58701975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).