N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

C28H39F2N5O3 — CID 163427647

About N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (PubChem CID 163427647) has the molecular formula C28H39F2N5O3 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
• PubChem CID: 163427647
• Molecular Formula: C28H39F2N5O3
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.30
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCC(C)(C)C)C1=NCC(c2ccc(F)cc2F)=N1
• InChI: InChI=1S/C28H39F2N5O3/c1-17-8-6-7-13-35(17)25(37)15-22(33-24(36)11-12-28(3,4)5)27(38)32-18(2)26-31-16-23(34-26)20-10-9-19(29)14-21(20)30/h9-10,14,17-18,22H,6-8,11-13,15-16H2,1-5H3,(H,32,38)(H,33,36)/t17-,18-,22-/m0/s1
• InChIKey: ANWZVWNXLOJWNR-SPEDKVCISA-N
• XLogP: 3.77
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (CID 163427647) is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCC(C)(C)C)C1=NCC(c2ccc(F)cc2F)=N1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

The InChIKey is ANWZVWNXLOJWNR-SPEDKVCISA-N. The full InChI is InChI=1S/C28H39F2N5O3/c1-17-8-6-7-13-35(17)25(37)15-22(33-24(36)11-12-28(3,4)5)27(38)32-18(2)26-31-16-23(34-26)20-10-9-19(29)14-21(20)30/h9-10,14,17-18,22H,6-8,11-13,15-16H2,1-5H3,(H,32,38)(H,33,36)/t17-,18-,22-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 531.65 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 163427647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).