N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide

C30H41FN4O4 — CID 159704074

About N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide (PubChem CID 159704074) has the molecular formula C30H41FN4O4 and a molecular weight of 540.68 g/mol. Its IUPAC name is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide
• PubChem CID: 159704074
• Molecular Formula: C30H41FN4O4
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.31
• IUPAC Name: N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide
• SMILES: Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CC3CCOCC3)[nH]2)c(F)c1
• InChI: InChI=1S/C30H41FN4O4/c1-19-7-8-23(24(31)14-19)26-18-32-30(34-26)20(2)15-27(36)25(17-29(38)35-11-5-4-6-21(35)3)33-28(37)16-22-9-12-39-13-10-22/h7-8,14,18,20-22,25H,4-6,9-13,15-17H2,1-3H3,(H,32,34)(H,33,37)/t20-,21+,25+/m1/s1
• InChIKey: XLDMFMOVMABFCQ-CZSZKKDXSA-N
• XLogP: 4.68
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide?

The IUPAC name of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide (CID 159704074) is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide.

What is the SMILES notation for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide?

The canonical SMILES for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide is Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)CC3CCOCC3)[nH]2)c(F)c1.

What is the InChIKey of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide?

The InChIKey is XLDMFMOVMABFCQ-CZSZKKDXSA-N. The full InChI is InChI=1S/C30H41FN4O4/c1-19-7-8-23(24(31)14-19)26-18-32-30(34-26)20(2)15-27(36)25(17-29(38)35-11-5-4-6-21(35)3)33-28(37)16-22-9-12-39-13-10-22/h7-8,14,18,20-22,25H,4-6,9-13,15-17H2,1-3H3,(H,32,34)(H,33,37)/t20-,21+,25+/m1/s1.

What are the key properties of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide?

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide has a molecular weight of 540.68 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 159704074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).