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

C36H32F4N4O3 — CID 91172576

IUPAC3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(Cc2ccc(F)cc2)CN(c2ccccc2)C12CCN(c1ccc3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c1)CC2
InChIInChI=1S/C36H32F4N4O3/c37-28-10-6-25(7-11-28)22-43-24-44(29-4-2-1-3-5-29)35(34(43)46)16-18-41(19-17-35)30-12-15-32-27(20-30)23-42(33(32)45)21-26-8-13-31(14-9-26)47-36(38,39)40/h1-15,20,23,45H,16-19,21-22,24H2
InChIKeyZZOFNBVNVLULOY-UHFFFAOYSA-N
MW644.67 g/mol
LogP7.28
Rot. Bonds7

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

3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 91172576) has the molecular formula C36H32F4N4O3 and a molecular weight of 644.67 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID91172576
Molecular FormulaC36H32F4N4O3
Molecular Weight644.67 g/mol
Exact Mass644.24
IUPAC Name3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(Cc2ccc(F)cc2)CN(c2ccccc2)C12CCN(c1ccc3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c1)CC2
InChIInChI=1S/C36H32F4N4O3/c37-28-10-6-25(7-11-28)22-43-24-44(29-4-2-1-3-5-29)35(34(43)46)16-18-41(19-17-35)30-12-15-32-27(20-30)23-42(33(32)45)21-26-8-13-31(14-9-26)47-36(38,39)40/h1-15,20,23,45H,16-19,21-22,24H2
InChIKeyZZOFNBVNVLULOY-UHFFFAOYSA-N
XLogP7.28
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 90715265
5-(4-Propylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90778566
5-(4-Methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90861329
2-[4-[1-Hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 91274072
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
5-[4-[3-(Dimethylamino)propyl]piperazin-1-yl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91529611

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 91172576) is 3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(Cc2ccc(F)cc2)CN(c2ccccc2)C12CCN(c1ccc3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c1)CC2.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ZZOFNBVNVLULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F4N4O3/c37-28-10-6-25(7-11-28)22-43-24-44(29-4-2-1-3-5-29)35(34(43)46)16-18-41(19-17-35)30-12-15-32-27(20-30)23-42(33(32)45)21-26-8-13-31(14-9-26)47-36(38,39)40/h1-15,20,23,45H,16-19,21-22,24H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 644.67 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8-[1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 91172576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).