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

C24H22F3N3O3S2 — CID 93131200

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

N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (PubChem CID 93131200) has the molecular formula C24H22F3N3O3S2 and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 93131200
• Molecular Formula: C24H22F3N3O3S2
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.11
• IUPAC Name: N-[2-[(3S)-3,5-dithiophen-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]1c1cccs1)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H22F3N3O3S2/c1-33-11-10-29(23(32)16-6-8-17(9-7-16)24(25,26)27)15-22(31)30-19(21-5-3-13-35-21)14-18(28-30)20-4-2-12-34-20/h2-9,12-13,19H,10-11,14-15H2,1H3/t19-/m0/s1
• InChIKey: ZFCBZBWYESPZIQ-IBGZPJMESA-N
• XLogP: 5.29
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (CID 93131200) is N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[(3S)-3,5-dithiophen-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]1c1cccs1)C(=O)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is ZFCBZBWYESPZIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F3N3O3S2/c1-33-11-10-29(23(32)16-6-8-17(9-7-16)24(25,26)27)15-22(31)30-19(21-5-3-13-35-21)14-18(28-30)20-4-2-12-34-20/h2-9,12-13,19H,10-11,14-15H2,1H3/t19-/m0/s1.

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

N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 521.59 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 93131200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).