8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H29F3N4O3 — CID 91346462

About 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 91346462) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 91346462
• Molecular Formula: C30H29F3N4O3
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.22
• IUPAC Name: 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CN1CN(c2ccccc2)C2(CCN(c3ccc4c(O)n(Cc5ccc(OC(F)(F)F)cc5)cc4c3)CC2)C1=O
• InChI: InChI=1S/C30H29F3N4O3/c1-34-20-37(23-5-3-2-4-6-23)29(28(34)39)13-15-35(16-14-29)24-9-12-26-22(17-24)19-36(27(26)38)18-21-7-10-25(11-8-21)40-30(31,32)33/h2-12,17,19,38H,13-16,18,20H2,1H3
• InChIKey: ACHYWJIHHKFNKG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 61.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 91346462) is 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CN1CN(c2ccccc2)C2(CCN(c3ccc4c(O)n(Cc5ccc(OC(F)(F)F)cc5)cc4c3)CC2)C1=O.

What is the InChIKey of 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is ACHYWJIHHKFNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-34-20-37(23-5-3-2-4-6-23)29(28(34)39)13-15-35(16-14-29)24-9-12-26-22(17-24)19-36(27(26)38)18-21-7-10-25(11-8-21)40-30(31,32)33/h2-12,17,19,38H,13-16,18,20H2,1H3.

What are the key properties of 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 550.58 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 91346462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).