N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide

C31H32F3N5O3 — CID 178119149

IUPACN-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide
SMILESCC#CC(=O)NCCCOCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(C)C3)c1)C2=O
InChIInChI=1S/C31H32F3N5O3/c1-4-7-27(40)35-10-6-11-42-18-21-12-24-25(26(13-21)31(32,33)34)17-39(28(24)41)23-9-5-8-22(14-23)30(15-20(2)16-30)29-37-36-19-38(29)3/h5,8-9,12-14,19-20H,6,10-11,15-18H2,1-3H3,(H,35,40)
InChIKeyYPUMKVBTZLPJDH-UHFFFAOYSA-N
MW579.62 g/mol
LogP4.76
Rot. Bonds9

About N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide

N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide (PubChem CID 178119149) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide
PubChem CID178119149
Molecular FormulaC31H32F3N5O3
Molecular Weight579.62 g/mol
Exact Mass579.25
IUPAC NameN-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide
SMILESCC#CC(=O)NCCCOCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(C)C3)c1)C2=O
InChIInChI=1S/C31H32F3N5O3/c1-4-7-27(40)35-10-6-11-42-18-21-12-24-25(26(13-21)31(32,33)34)17-39(28(24)41)23-9-5-8-22(14-23)30(15-20(2)16-30)29-37-36-19-38(29)3/h5,8-9,12-14,19-20H,6,10-11,15-18H2,1-3H3,(H,35,40)
InChIKeyYPUMKVBTZLPJDH-UHFFFAOYSA-N
XLogP4.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide?
The IUPAC name of N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide (CID 178119149) is N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide.
What is the SMILES notation for N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide?
The canonical SMILES for N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide is CC#CC(=O)NCCCOCc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(C)C3)c1)C2=O.
What is the InChIKey of N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide?
The InChIKey is YPUMKVBTZLPJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-4-7-27(40)35-10-6-11-42-18-21-12-24-25(26(13-21)31(32,33)34)17-39(28(24)41)23-9-5-8-22(14-23)30(15-20(2)16-30)29-37-36-19-38(29)3/h5,8-9,12-14,19-20H,6,10-11,15-18H2,1-3H3,(H,35,40).
What are the key properties of N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide?
N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide has a molecular weight of 579.62 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methoxy]propyl]but-2-ynamide is sourced from PubChem (CID 178119149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).