2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

About 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980314) has the molecular formula C31H31F2N11O3 and a molecular weight of 643.66 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID	118980314
Molecular Formula	C31H31F2N11O3
Molecular Weight	643.66 g/mol
Exact Mass	643.26
IUPAC Name	2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILES	N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)c2cn[nH]n2)CC1(F)F
InChI	InChI=1S/C31H31F2N11O3/c32-31(33)18-44(29(45)25-15-37-41-40-25)8-7-27(31)47-26-6-1-20(13-21(26)14-34)28-35-19-36-30(39-28)38-22-2-4-23(5-3-22)42-9-11-43(12-10-42)24-16-46-17-24/h1-6,13,15,19,24,27H,7-12,16-18H2,(H,37,40,41)(H,35,36,38,39)
InChIKey	NENAHVVFXKBDGS-UHFFFAOYSA-N
XLogP	2.72
TPSA	161.31 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980314) is 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)c2cn[nH]n2)CC1(F)F.

What is the InChIKey of 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is NENAHVVFXKBDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N11O3/c32-31(33)18-44(29(45)25-15-37-41-40-25)8-7-27(31)47-26-6-1-20(13-21(26)14-34)28-35-19-36-30(39-28)38-22-2-4-23(5-3-22)42-9-11-43(12-10-42)24-16-46-17-24/h1-6,13,15,19,24,27H,7-12,16-18H2,(H,37,40,41)(H,35,36,38,39).

What are the key properties of 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 643.66 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118980314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).