5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide

C32H27F2N3O4 — CID 59571993

IUPAC5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide
SMILESNc1cc(C(=O)Nc2cc(F)cc(C#CC3CCOC3)c2)cc(C(=O)Nc2cc(F)cc(C#CC3CCOC3)c2)c1
InChIInChI=1S/C32H27F2N3O4/c33-26-9-22(3-1-20-5-7-40-18-20)11-29(16-26)36-31(38)24-13-25(15-28(35)14-24)32(39)37-30-12-23(10-27(34)17-30)4-2-21-6-8-41-19-21/h9-17,20-21H,5-8,18-19,35H2,(H,36,38)(H,37,39)
InChIKeyPNERXUZKJLAZSQ-UHFFFAOYSA-N
MW555.58 g/mol
LogP4.83
Rot. Bonds4

About 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide

5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 59571993) has the molecular formula C32H27F2N3O4 and a molecular weight of 555.58 g/mol. Its IUPAC name is 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID59571993
Molecular FormulaC32H27F2N3O4
Molecular Weight555.58 g/mol
Exact Mass555.20
IUPAC Name5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide
SMILESNc1cc(C(=O)Nc2cc(F)cc(C#CC3CCOC3)c2)cc(C(=O)Nc2cc(F)cc(C#CC3CCOC3)c2)c1
InChIInChI=1S/C32H27F2N3O4/c33-26-9-22(3-1-20-5-7-40-18-20)11-29(16-26)36-31(38)24-13-25(15-28(35)14-24)32(39)37-30-12-23(10-27(34)17-30)4-2-21-6-8-41-19-21/h9-17,20-21H,5-8,18-19,35H2,(H,36,38)(H,37,39)
InChIKeyPNERXUZKJLAZSQ-UHFFFAOYSA-N
XLogP4.83
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide (CID 59571993) is 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide is Nc1cc(C(=O)Nc2cc(F)cc(C#CC3CCOC3)c2)cc(C(=O)Nc2cc(F)cc(C#CC3CCOC3)c2)c1.
What is the InChIKey of 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is PNERXUZKJLAZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N3O4/c33-26-9-22(3-1-20-5-7-40-18-20)11-29(16-26)36-31(38)24-13-25(15-28(35)14-24)32(39)37-30-12-23(10-27(34)17-30)4-2-21-6-8-41-19-21/h9-17,20-21H,5-8,18-19,35H2,(H,36,38)(H,37,39).
What are the key properties of 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide?
5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 555.58 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-N,3-N-bis[3-fluoro-5-[2-(oxolan-3-yl)ethynyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59571993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).