N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide

C₂₈H₃₉FN₄O₃ — CID 158088650

About N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide (PubChem CID 158088650) has the molecular formula C₂₈H₃₉FN₄O₃ and a molecular weight of 498.64 g/mol. Its IUPAC name is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide
• PubChem CID: 158088650
• Molecular Formula: C₂₈H₃₉FN₄O₃
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.30
• IUPAC Name: N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide
• SMILES: Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1
• InChI: InChI=1S/C28H39FN4O3/c1-18(2)8-11-26(35)31-23(16-27(36)33-12-6-5-7-13-33)25(34)15-20(4)28-30-17-24(32-28)21-10-9-19(3)14-22(21)29/h9-10,14,17-18,20,23H,5-8,11-13,15-16H2,1-4H3,(H,30,32)(H,31,35)/t20-,23+/m1/s1
• InChIKey: JYWAUHCBRAHNNI-OFNKIYASSA-N
• XLogP: 4.91
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide?

The IUPAC name of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide (CID 158088650) is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide.

What is the SMILES notation for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide?

The canonical SMILES for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide is Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1.

What is the InChIKey of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide?

The InChIKey is JYWAUHCBRAHNNI-OFNKIYASSA-N. The full InChI is InChI=1S/C28H39FN4O3/c1-18(2)8-11-26(35)31-23(16-27(36)33-12-6-5-7-13-33)25(34)15-20(4)28-30-17-24(32-28)21-10-9-19(3)14-22(21)29/h9-10,14,17-18,20,23H,5-8,11-13,15-16H2,1-4H3,(H,30,32)(H,31,35)/t20-,23+/m1/s1.

What are the key properties of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide?

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide has a molecular weight of 498.64 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 158088650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158088650 — identifiers, structure, computed properties (public domain)

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