2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

C29H32F2N8O3 — CID 139353883

IUPAC2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESN#Cc1cc(C2N=CNC(Nc3ccc(N4CCN(C5COC5)CC4)cc3)=N2)ccc1OC1CCN(C=O)CC1(F)F
InChIInChI=1S/C29H32F2N8O3/c30-29(31)17-37(19-40)8-7-26(29)42-25-6-1-20(13-21(25)14-32)27-33-18-34-28(36-27)35-22-2-4-23(5-3-22)38-9-11-39(12-10-38)24-15-41-16-24/h1-6,13,18-19,24,26-27H,7-12,15-17H2,(H2,33,34,35,36)
InChIKeyBKCNUSZNBJGUKQ-UHFFFAOYSA-N
MW578.62 g/mol
LogP2.42
Rot. Bonds7

About 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile

2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (PubChem CID 139353883) has the molecular formula C29H32F2N8O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
PubChem CID139353883
Molecular FormulaC29H32F2N8O3
Molecular Weight578.62 g/mol
Exact Mass578.26
IUPAC Name2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESN#Cc1cc(C2N=CNC(Nc3ccc(N4CCN(C5COC5)CC4)cc3)=N2)ccc1OC1CCN(C=O)CC1(F)F
InChIInChI=1S/C29H32F2N8O3/c30-29(31)17-37(19-40)8-7-26(29)42-25-6-1-20(13-21(25)14-32)27-33-18-34-28(36-27)35-22-2-4-23(5-3-22)38-9-11-39(12-10-38)24-15-41-16-24/h1-6,13,18-19,24,26-27H,7-12,15-17H2,(H2,33,34,35,36)
InChIKeyBKCNUSZNBJGUKQ-UHFFFAOYSA-N
XLogP2.42
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The IUPAC name of 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (CID 139353883) is 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.
What is the SMILES notation for 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The canonical SMILES for 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is N#Cc1cc(C2N=CNC(Nc3ccc(N4CCN(C5COC5)CC4)cc3)=N2)ccc1OC1CCN(C=O)CC1(F)F.
What is the InChIKey of 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The InChIKey is BKCNUSZNBJGUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O3/c30-29(31)17-37(19-40)8-7-26(29)42-25-6-1-20(13-21(25)14-32)27-33-18-34-28(36-27)35-22-2-4-23(5-3-22)38-9-11-39(12-10-38)24-15-41-16-24/h1-6,13,18-19,24,26-27H,7-12,15-17H2,(H2,33,34,35,36).
What are the key properties of 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile has a molecular weight of 578.62 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-1-formylpiperidin-4-yl)oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is sourced from PubChem (CID 139353883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).