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

C29H38F4N4O3 — CID 160923349

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

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide (PubChem CID 160923349) has the molecular formula C29H38F4N4O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-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-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide
• PubChem CID: 160923349
• Molecular Formula: C29H38F4N4O3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.29
• IUPAC Name: N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide
• SMILES: Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C(F)(F)F)NC(=O)CCC(C)C)[nH]2)c(F)c1
• InChI: InChI=1S/C29H38F4N4O3/c1-17(2)8-11-26(39)35-22(15-27(40)37-12-6-5-7-25(37)29(31,32)33)24(38)14-19(4)28-34-16-23(36-28)20-10-9-18(3)13-21(20)30/h9-10,13,16-17,19,22,25H,5-8,11-12,14-15H2,1-4H3,(H,34,36)(H,35,39)/t19-,22+,25-/m1/s1
• InChIKey: JJDIFSOKRLZRGI-RZTXVSJASA-N
• XLogP: 5.84
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.84
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-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-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-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide (CID 160923349) is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-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-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-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-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide is Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C(F)(F)F)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-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide?

The InChIKey is JJDIFSOKRLZRGI-RZTXVSJASA-N. The full InChI is InChI=1S/C29H38F4N4O3/c1-17(2)8-11-26(39)35-22(15-27(40)37-12-6-5-7-25(37)29(31,32)33)24(38)14-19(4)28-34-16-23(36-28)20-10-9-18(3)13-21(20)30/h9-10,13,16-17,19,22,25H,5-8,11-12,14-15H2,1-4H3,(H,34,36)(H,35,39)/t19-,22+,25-/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-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide?

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide has a molecular weight of 566.64 g/mol, XLogP of 5.84, 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-[(2R)-2-(trifluoromethyl)piperidin-1-yl]heptan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 160923349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).