N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

C27H22F2N4O2S — CID 41068195

About N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 41068195) has the molecular formula C27H22F2N4O2S and a molecular weight of 504.56 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 41068195
• Molecular Formula: C27H22F2N4O2S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1F
• InChI: InChI=1S/C27H22F2N4O2S/c1-16-7-12-20(13-21(16)29)30-25(34)15-24-26(35)31-27(36-24)33-23(18-8-10-19(28)11-9-18)14-22(32-33)17-5-3-2-4-6-17/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m0/s1
• InChIKey: NIGNENWNVWHACY-BJKOFHAPSA-N
• XLogP: 5.45
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 41068195) is N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1F.

What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The InChIKey is NIGNENWNVWHACY-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H22F2N4O2S/c1-16-7-12-20(13-21(16)29)30-25(34)15-24-26(35)31-27(36-24)33-23(18-8-10-19(28)11-9-18)14-22(32-33)17-5-3-2-4-6-17/h2-13,23-24H,14-15H2,1H3,(H,30,34)/t23-,24+/m0/s1.

What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-methylphenyl)-2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 41068195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).