N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide

C30H35F2N3O2 — CID 58591279

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 58591279) has the molecular formula C30H35F2N3O2 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
• PubChem CID: 58591279
• Molecular Formula: C30H35F2N3O2
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ncccc3C)c2)CCCCC1
• InChI: InChI=1S/C30H35F2N3O2/c1-20-8-7-13-33-29(20)23-9-6-10-24(17-23)30(11-4-3-5-12-30)34-19-28(37)27(35-21(2)36)16-22-14-25(31)18-26(32)15-22/h6-10,13-15,17-18,27-28,34,37H,3-5,11-12,16,19H2,1-2H3,(H,35,36)
• InChIKey: FQASMDDRIUDSSM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (CID 58591279) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ncccc3C)c2)CCCCC1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?

The InChIKey is FQASMDDRIUDSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O2/c1-20-8-7-13-33-29(20)23-9-6-10-24(17-23)30(11-4-3-5-12-30)34-19-28(37)27(35-21(2)36)16-22-14-25(31)18-26(32)15-22/h6-10,13-15,17-18,27-28,34,37H,3-5,11-12,16,19H2,1-2H3,(H,35,36).

What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 507.63 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 58591279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).