8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione

C29H29F6N3O3 — CID 87854094

About 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione

8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione (PubChem CID 87854094) has the molecular formula C29H29F6N3O3 and a molecular weight of 581.56 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione.

Molecular Properties

• Compound Name: 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione
• PubChem CID: 87854094
• Molecular Formula: C29H29F6N3O3
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.21
• IUPAC Name: 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(CCN1CCCC1)C(=O)C2c1ccccc1
• InChI: InChI=1S/C29H29F6N3O3/c30-28(31,32)21-16-20(17-22(18-21)29(33,34)35)24(39)37-12-8-27(9-13-37)23(19-6-2-1-3-7-19)25(40)38(26(27)41)15-14-36-10-4-5-11-36/h1-3,6-7,16-18,23H,4-5,8-15H2
• InChIKey: CEWKTBYRMXBQMI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione?

The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione (CID 87854094) is 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione.

What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione?

The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(CCN1CCCC1)C(=O)C2c1ccccc1.

What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione?

The InChIKey is CEWKTBYRMXBQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N3O3/c30-28(31,32)21-16-20(17-22(18-21)29(33,34)35)24(39)37-12-8-27(9-13-37)23(19-6-2-1-3-7-19)25(40)38(26(27)41)15-14-36-10-4-5-11-36/h1-3,6-7,16-18,23H,4-5,8-15H2.

What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione?

8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione has a molecular weight of 581.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 87854094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).