N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide

C26H35F2N5O3 — CID 138545036

About N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide

N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide (PubChem CID 138545036) has the molecular formula C26H35F2N5O3 and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide
• PubChem CID: 138545036
• Molecular Formula: C26H35F2N5O3
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.27
• IUPAC Name: N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide
• SMILES: CC(C)CCC(=O)NC(CC(=O)N1CCCCC1)C(=O)N[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1
• InChI: InChI=1S/C26H35F2N5O3/c1-16(2)7-10-23(34)31-21(14-24(35)33-11-5-4-6-12-33)26(36)30-17(3)25-29-15-22(32-25)19-9-8-18(27)13-20(19)28/h8-9,13,15-17,21H,4-7,10-12,14H2,1-3H3,(H,29,32)(H,30,36)(H,31,34)/t17-,21?/m0/s1
• InChIKey: BKGPCYHPTMTMBE-PBVYKCSPSA-N
• XLogP: 3.86
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide?

The IUPAC name of N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide (CID 138545036) is N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide?

The canonical SMILES for N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)NC(CC(=O)N1CCCCC1)C(=O)N[C@@H](C)c1ncc(-c2ccc(F)cc2F)[nH]1.

What is the InChIKey of N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide?

The InChIKey is BKGPCYHPTMTMBE-PBVYKCSPSA-N. The full InChI is InChI=1S/C26H35F2N5O3/c1-16(2)7-10-23(34)31-21(14-24(35)33-11-5-4-6-12-33)26(36)30-17(3)25-29-15-22(32-25)19-9-8-18(27)13-20(19)28/h8-9,13,15-17,21H,4-7,10-12,14H2,1-3H3,(H,29,32)(H,30,36)(H,31,34)/t17-,21?/m0/s1.

What are the key properties of N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide?

N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide has a molecular weight of 503.59 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 138545036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).