N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

C37H42Cl4N4O4 — CID 21436968

About N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 21436968) has the molecular formula C37H42Cl4N4O4 and a molecular weight of 748.58 g/mol. Its IUPAC name is N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• PubChem CID: 21436968
• Molecular Formula: C37H42Cl4N4O4
• Molecular Weight: 748.58 g/mol
• Exact Mass: 746.20
• IUPAC Name: N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(N(C(C)=O)c3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C37H42Cl4N4O4/c1-8-36(4,5)23-12-15-31(26(17-23)37(6,7)9-2)49-16-10-11-33(47)42-25-13-14-27(39)30(20-25)44(22(3)46)32-21-34(48)45(43-32)35-28(40)18-24(38)19-29(35)41/h12-15,17-21,43H,8-11,16H2,1-7H3,(H,42,47)
• InChIKey: PCWRJBUYXFTVSJ-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.58
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The IUPAC name of N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (CID 21436968) is N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

What is the SMILES notation for N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The canonical SMILES for N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(N(C(C)=O)c3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[nH]3)c2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The InChIKey is PCWRJBUYXFTVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl4N4O4/c1-8-36(4,5)23-12-15-31(26(17-23)37(6,7)9-2)49-16-10-11-33(47)42-25-13-14-27(39)30(20-25)44(22(3)46)32-21-34(48)45(43-32)35-28(40)18-24(38)19-29(35)41/h12-15,17-21,43H,8-11,16H2,1-7H3,(H,42,47).

What are the key properties of N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 748.58 g/mol, XLogP of 10.64, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 21436968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).