5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C28H31F2N7O3 — CID 118979298

IUPAC5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(CC(F)F)CC1
InChIInChI=1S/C28H31F2N7O3/c1-38-25-15-21(3-4-23(25)37-10-8-36(9-11-37)17-26(29)30)34-28-33-18-32-27(35-28)19-2-5-24(20(14-19)16-31)40-22-6-12-39-13-7-22/h2-5,14-15,18,22,26H,6-13,17H2,1H3,(H,32,33,34,35)
InChIKeyISBIOLPSKNYCJM-UHFFFAOYSA-N
MW551.60 g/mol
LogP4.11
Rot. Bonds9

About 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile

5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118979298) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118979298
Molecular FormulaC28H31F2N7O3
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Name5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(CC(F)F)CC1
InChIInChI=1S/C28H31F2N7O3/c1-38-25-15-21(3-4-23(25)37-10-8-36(9-11-37)17-26(29)30)34-28-33-18-32-27(35-28)19-2-5-24(20(14-19)16-31)40-22-6-12-39-13-7-22/h2-5,14-15,18,22,26H,6-13,17H2,1H3,(H,32,33,34,35)
InChIKeyISBIOLPSKNYCJM-UHFFFAOYSA-N
XLogP4.11
TPSA108.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile 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 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118979298) is 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(Nc2ncnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(CC(F)F)CC1.
What is the InChIKey of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is ISBIOLPSKNYCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-38-25-15-21(3-4-23(25)37-10-8-36(9-11-37)17-26(29)30)34-28-33-18-32-27(35-28)19-2-5-24(20(14-19)16-31)40-22-6-12-39-13-7-22/h2-5,14-15,18,22,26H,6-13,17H2,1H3,(H,32,33,34,35).
What are the key properties of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 551.60 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118979298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).