N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

C28H28F3N3O5S — CID 98176686

About N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (PubChem CID 98176686) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 98176686
• Molecular Formula: C28H28F3N3O5S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.17
• IUPAC Name: N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
• SMILES: COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cc(OC)ccc1OC)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H28F3N3O5S/c1-37-13-12-33(27(36)18-6-8-19(9-7-18)28(29,30)31)17-26(35)34-23(16-22(32-34)25-5-4-14-40-25)21-15-20(38-2)10-11-24(21)39-3/h4-11,14-15,23H,12-13,16-17H2,1-3H3/t23-/m1/s1
• InChIKey: IPKDLTVFBHIVFJ-HSZRJFAPSA-N
• XLogP: 5.25
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (CID 98176686) is N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cc(OC)ccc1OC)C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?

The InChIKey is IPKDLTVFBHIVFJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-37-13-12-33(27(36)18-6-8-19(9-7-18)28(29,30)31)17-26(35)34-23(16-22(32-34)25-5-4-14-40-25)21-15-20(38-2)10-11-24(21)39-3/h4-11,14-15,23H,12-13,16-17H2,1-3H3/t23-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?

N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 575.61 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 98176686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).