2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide

C29H21F5N4O3S — CID 144721001

About 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide

2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide (PubChem CID 144721001) has the molecular formula C29H21F5N4O3S and a molecular weight of 600.57 g/mol. Its IUPAC name is 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide
• PubChem CID: 144721001
• Molecular Formula: C29H21F5N4O3S
• Molecular Weight: 600.57 g/mol
• Exact Mass: 600.13
• IUPAC Name: 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide
• SMILES: Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cccc(S)c3)ccc2-c2cc(C(F)(F)C(N)=O)nn2C)o1
• InChI: InChI=1S/C29H21F5N4O3S/c1-15-36-25(16-6-9-19(10-7-16)41-29(32,33)34)26(40-15)22-13-18(17-4-3-5-20(42)12-17)8-11-21(22)23-14-24(37-38(23)2)28(30,31)27(35)39/h3-14,42H,1-2H3,(H2,35,39)
• InChIKey: QRKSLOFQIYPDSM-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide?

The IUPAC name of 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide (CID 144721001) is 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide.

What is the SMILES notation for 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide?

The canonical SMILES for 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide is Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cccc(S)c3)ccc2-c2cc(C(F)(F)C(N)=O)nn2C)o1.

What is the InChIKey of 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide?

The InChIKey is QRKSLOFQIYPDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N4O3S/c1-15-36-25(16-6-9-19(10-7-16)41-29(32,33)34)26(40-15)22-13-18(17-4-3-5-20(42)12-17)8-11-21(22)23-14-24(37-38(23)2)28(30,31)27(35)39/h3-14,42H,1-2H3,(H2,35,39).

What are the key properties of 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide?

2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide has a molecular weight of 600.57 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[1-methyl-5-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-(3-sulfanylphenyl)phenyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 144721001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).