N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide

C30H42F2N4O3 — CID 159539388

About N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide

N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide (PubChem CID 159539388) has the molecular formula C30H42F2N4O3 and a molecular weight of 544.69 g/mol. Its IUPAC name is N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide
• PubChem CID: 159539388
• Molecular Formula: C30H42F2N4O3
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.32
• IUPAC Name: N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide
• SMILES: CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCCC1C(C)C)C(=O)C[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1
• InChI: InChI=1S/C30H42F2N4O3/c1-18(2)9-12-28(38)34-24(16-29(39)36-13-7-6-8-26(36)19(3)4)27(37)14-20(5)30-33-17-25(35-30)22-11-10-21(31)15-23(22)32/h10-11,15,17-20,24,26H,6-9,12-14,16H2,1-5H3,(H,33,35)(H,34,38)/t20-,24+,26?/m1/s1
• InChIKey: MDZUCYUGDQCSAL-LLHWJCAFSA-N
• XLogP: 5.77
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide?

The IUPAC name of N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide (CID 159539388) is N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide.

What is the SMILES notation for N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide?

The canonical SMILES for N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCCC1C(C)C)C(=O)C[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1.

What is the InChIKey of N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide?

The InChIKey is MDZUCYUGDQCSAL-LLHWJCAFSA-N. The full InChI is InChI=1S/C30H42F2N4O3/c1-18(2)9-12-28(38)34-24(16-29(39)36-13-7-6-8-26(36)19(3)4)27(37)14-20(5)30-33-17-25(35-30)22-11-10-21(31)15-23(22)32/h10-11,15,17-20,24,26H,6-9,12-14,16H2,1-5H3,(H,33,35)(H,34,38)/t20-,24+,26?/m1/s1.

What are the key properties of N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide?

N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide has a molecular weight of 544.69 g/mol, XLogP of 5.77, 12 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-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 159539388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).