2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C30H28F3N5O3S — CID 50741008

About 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 50741008) has the molecular formula C30H28F3N5O3S and a molecular weight of 595.65 g/mol. Its IUPAC name is 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 50741008
• Molecular Formula: C30H28F3N5O3S
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.19
• IUPAC Name: 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc(C2=NN(C3=NC(=O)C(CC(=O)Nc4ccccc4C(F)(F)F)S3)C(c3ccc(N(C)C)cc3)C2)cc1
• InChI: InChI=1S/C30H28F3N5O3S/c1-37(2)20-12-8-19(9-13-20)25-16-24(18-10-14-21(41-3)15-11-18)36-38(25)29-35-28(40)26(42-29)17-27(39)34-23-7-5-4-6-22(23)30(31,32)33/h4-15,25-26H,16-17H2,1-3H3,(H,34,39)
• InChIKey: XXGGAYMNWIHPOM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 50741008) is 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(C2=NN(C3=NC(=O)C(CC(=O)Nc4ccccc4C(F)(F)F)S3)C(c3ccc(N(C)C)cc3)C2)cc1.

What is the InChIKey of 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is XXGGAYMNWIHPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3S/c1-37(2)20-12-8-19(9-13-20)25-16-24(18-10-14-21(41-3)15-11-18)36-38(25)29-35-28(40)26(42-29)17-27(39)34-23-7-5-4-6-22(23)30(31,32)33/h4-15,25-26H,16-17H2,1-3H3,(H,34,39).

What are the key properties of 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 595.65 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50741008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).