2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide

C29H33F2N5O3 — CID 155622334

About 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide

2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide (PubChem CID 155622334) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide
• PubChem CID: 155622334
• Molecular Formula: C29H33F2N5O3
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.26
• IUPAC Name: 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide
• SMILES: C[C@H](c1ncc(-c2ccc(F)cc2F)[nH]1)C(CC(=O)N1CCCC[C@@H]1C)(NCC(=O)c1ccccc1)C(N)=O
• InChI: InChI=1S/C29H33F2N5O3/c1-18-8-6-7-13-36(18)26(38)15-29(28(32)39,34-17-25(37)20-9-4-3-5-10-20)19(2)27-33-16-24(35-27)22-12-11-21(30)14-23(22)31/h3-5,9-12,14,16,18-19,34H,6-8,13,15,17H2,1-2H3,(H2,32,39)(H,33,35)/t18-,19+,29?/m0/s1
• InChIKey: NHXXZSMQSVGKRX-VQSPDULUSA-N
• XLogP: 3.95
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide?

The IUPAC name of 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide (CID 155622334) is 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide.

What is the SMILES notation for 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide?

The canonical SMILES for 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide is C[C@H](c1ncc(-c2ccc(F)cc2F)[nH]1)C(CC(=O)N1CCCC[C@@H]1C)(NCC(=O)c1ccccc1)C(N)=O.

What is the InChIKey of 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide?

The InChIKey is NHXXZSMQSVGKRX-VQSPDULUSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-18-8-6-7-13-36(18)26(38)15-29(28(32)39,34-17-25(37)20-9-4-3-5-10-20)19(2)27-33-16-24(35-27)22-12-11-21(30)14-23(22)31/h3-5,9-12,14,16,18-19,34H,6-8,13,15,17H2,1-2H3,(H2,32,39)(H,33,35)/t18-,19+,29?/m0/s1.

What are the key properties of 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide?

2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide has a molecular weight of 537.61 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-(phenacylamino)butanamide is sourced from PubChem (CID 155622334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).