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

C28H24ClFN4O3S — CID 98189704

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

N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 98189704) has the molecular formula C28H24ClFN4O3S and a molecular weight of 551.04 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 98189704
• Molecular Formula: C28H24ClFN4O3S
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.12
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C28H24ClFN4O3S/c1-16-3-5-18(6-4-16)24-14-23(17-7-10-20(37-2)11-8-17)33-34(24)28-32-27(36)25(38-28)15-26(35)31-19-9-12-22(30)21(29)13-19/h3-13,24-25H,14-15H2,1-2H3,(H,31,35)/t24-,25-/m1/s1
• InChIKey: MTASDKGEWMLXGR-JWQCQUIFSA-N
• XLogP: 5.97
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 98189704) is N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1.

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

The InChIKey is MTASDKGEWMLXGR-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H24ClFN4O3S/c1-16-3-5-18(6-4-16)24-14-23(17-7-10-20(37-2)11-8-17)33-34(24)28-32-27(36)25(38-28)15-26(35)31-19-9-12-22(30)21(29)13-19/h3-13,24-25H,14-15H2,1-2H3,(H,31,35)/t24-,25-/m1/s1.

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

N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 551.04 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 98189704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).