2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile

C24H20F6N4O2 — CID 18401682

About 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile

2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile (PubChem CID 18401682) has the molecular formula C24H20F6N4O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
• PubChem CID: 18401682
• Molecular Formula: C24H20F6N4O2
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.15
• IUPAC Name: 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
• SMILES: N#CCN1CN(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O
• InChI: InChI=1S/C24H20F6N4O2/c25-23(26,27)17-12-16(13-18(14-17)24(28,29)30)20(35)32-9-6-22(7-10-32)21(36)33(11-8-31)15-34(22)19-4-2-1-3-5-19/h1-5,12-14H,6-7,9-11,15H2
• InChIKey: NGYPWFPOQXPUQM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 67.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?

The IUPAC name of 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile (CID 18401682) is 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile.

What is the SMILES notation for 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?

The canonical SMILES for 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile is N#CCN1CN(c2ccccc2)C2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1=O.

What is the InChIKey of 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?

The InChIKey is NGYPWFPOQXPUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N4O2/c25-23(26,27)17-12-16(13-18(14-17)24(28,29)30)20(35)32-9-6-22(7-10-32)21(36)33(11-8-31)15-34(22)19-4-2-1-3-5-19/h1-5,12-14H,6-7,9-11,15H2.

What are the key properties of 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile?

2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile has a molecular weight of 510.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile is sourced from PubChem (CID 18401682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).