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

C26H23F4N3O3S — CID 98440422

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

N-[2-[(3S)-5-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (PubChem CID 98440422) has the molecular formula C26H23F4N3O3S and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[2-[(3S)-5-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-5-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 98440422
• Molecular Formula: C26H23F4N3O3S
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.14
• IUPAC Name: N-[2-[(3S)-5-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
• SMILES: COCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1cccs1)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H23F4N3O3S/c1-36-13-12-32(25(35)17-8-10-18(11-9-17)26(28,29)30)16-24(34)33-22(23-7-4-14-37-23)15-21(31-33)19-5-2-3-6-20(19)27/h2-11,14,22H,12-13,15-16H2,1H3/t22-/m0/s1
• InChIKey: RQUAFDKKLVZHAX-QFIPXVFZSA-N
• XLogP: 5.37
• TPSA: 62.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-5-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (CID 98440422) is N-[2-[(3S)-5-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[(3S)-5-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is COCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1cccs1)C(=O)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is RQUAFDKKLVZHAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23F4N3O3S/c1-36-13-12-32(25(35)17-8-10-18(11-9-17)26(28,29)30)16-24(34)33-22(23-7-4-14-37-23)15-21(31-33)19-5-2-3-6-20(19)27/h2-11,14,22H,12-13,15-16H2,1H3/t22-/m0/s1.

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

N-[2-[(3S)-5-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 533.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-5-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 98440422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).