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

C29H26ClF2N3O3 — CID 126529122

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

N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide (PubChem CID 126529122) has the molecular formula C29H26ClF2N3O3 and a molecular weight of 537.99 g/mol. Its IUPAC name is N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
• PubChem CID: 126529122
• Molecular Formula: C29H26ClF2N3O3
• Molecular Weight: 537.99 g/mol
• Exact Mass: 537.16
• IUPAC Name: N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
• SMILES: CC(O)C(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3O[C@H](C)c3ccccc3Cl)cc2)cc1
• InChI: InChI=1S/C29H26ClF2N3O3/c1-18(24-5-3-4-6-25(24)30)38-28-27(33-15-16-34-28)21-9-13-23(14-10-21)35-26(37)17-20-7-11-22(12-8-20)29(31,32)19(2)36/h3-16,18-19,36H,17H2,1-2H3,(H,35,37)/t18-,19?/m1/s1
• InChIKey: XUQDDTYDNXZWOU-MRTLOADZSA-N
• XLogP: 6.59
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.99
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide (CID 126529122) is N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide.

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

The canonical SMILES for N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide is CC(O)C(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3O[C@H](C)c3ccccc3Cl)cc2)cc1.

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

The InChIKey is XUQDDTYDNXZWOU-MRTLOADZSA-N. The full InChI is InChI=1S/C29H26ClF2N3O3/c1-18(24-5-3-4-6-25(24)30)38-28-27(33-15-16-34-28)21-9-13-23(14-10-21)35-26(37)17-20-7-11-22(12-8-20)29(31,32)19(2)36/h3-16,18-19,36H,17H2,1-2H3,(H,35,37)/t18-,19?/m1/s1.

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

N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide has a molecular weight of 537.99 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide is sourced from PubChem (CID 126529122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).