N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

C28H36F2N4O2 — CID 11684726

About N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 11684726) has the molecular formula C28H36F2N4O2 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 11684726
• Molecular Formula: C28H36F2N4O2
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.28
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1-c1cnn(C)c1
• InChI: InChI=1S/C28H36F2N4O2/c1-18(35)33-26(11-20-9-23(29)12-24(30)10-20)27(36)16-31-14-21-8-19(13-28(2,3)4)6-7-25(21)22-15-32-34(5)17-22/h6-10,12,15,17,26-27,31,36H,11,13-14,16H2,1-5H3,(H,33,35)
• InChIKey: FTFMMFOXQHUVLE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide (CID 11684726) is N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc1cc(CC(C)(C)C)ccc1-c1cnn(C)c1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is FTFMMFOXQHUVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O2/c1-18(35)33-26(11-20-9-23(29)12-24(30)10-20)27(36)16-31-14-21-8-19(13-28(2,3)4)6-7-25(21)22-15-32-34(5)17-22/h6-10,12,15,17,26-27,31,36H,11,13-14,16H2,1-5H3,(H,33,35).

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide?

N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 498.62 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11684726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).