2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide

C31H31F2N3O3 — CID 146440999

About 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide

2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide (PubChem CID 146440999) has the molecular formula C31H31F2N3O3 and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide
• PubChem CID: 146440999
• Molecular Formula: C31H31F2N3O3
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide
• SMILES: Cc1ccc(C(C)Oc2nccnc2-c2ccc(NC(=O)Cc3ccc(C(F)(F)C(C)O)cc3)cc2)c(C)c1
• InChI: InChI=1S/C31H31F2N3O3/c1-19-5-14-27(20(2)17-19)21(3)39-30-29(34-15-16-35-30)24-8-12-26(13-9-24)36-28(38)18-23-6-10-25(11-7-23)31(32,33)22(4)37/h5-17,21-22,37H,18H2,1-4H3,(H,36,38)
• InChIKey: HFJZUSSWHUQBJQ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide?

The IUPAC name of 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide (CID 146440999) is 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide.

What is the SMILES notation for 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide?

The canonical SMILES for 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide is Cc1ccc(C(C)Oc2nccnc2-c2ccc(NC(=O)Cc3ccc(C(F)(F)C(C)O)cc3)cc2)c(C)c1.

What is the InChIKey of 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide?

The InChIKey is HFJZUSSWHUQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O3/c1-19-5-14-27(20(2)17-19)21(3)39-30-29(34-15-16-35-30)24-8-12-26(13-9-24)36-28(38)18-23-6-10-25(11-7-23)31(32,33)22(4)37/h5-17,21-22,37H,18H2,1-4H3,(H,36,38).

What are the key properties of 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide?

2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide has a molecular weight of 531.60 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 146440999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).