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

C29H41F2N5O3 — CID 163860658

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

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide (PubChem CID 163860658) has the molecular formula C29H41F2N5O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide
• PubChem CID: 163860658
• Molecular Formula: C29H41F2N5O3
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.32
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide
• SMILES: CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCCC1C(C)C)C(=O)N[C@@H](C)C1=NCC(c2ccc(F)cc2F)=N1
• InChI: InChI=1S/C29H41F2N5O3/c1-17(2)9-12-26(37)34-23(15-27(38)36-13-7-6-8-25(36)18(3)4)29(39)33-19(5)28-32-16-24(35-28)21-11-10-20(30)14-22(21)31/h10-11,14,17-19,23,25H,6-9,12-13,15-16H2,1-5H3,(H,33,39)(H,34,37)/t19-,23-,25?/m0/s1
• InChIKey: PCFOFRWVTQGRJS-VSGQMKJSSA-N
• XLogP: 4.02
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.02
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]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide (CID 163860658) is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide.

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

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@@H](CC(=O)N1CCCCC1C(C)C)C(=O)N[C@@H](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]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide?

The InChIKey is PCFOFRWVTQGRJS-VSGQMKJSSA-N. The full InChI is InChI=1S/C29H41F2N5O3/c1-17(2)9-12-26(37)34-23(15-27(38)36-13-7-6-8-25(36)18(3)4)29(39)33-19(5)28-32-16-24(35-28)21-11-10-20(30)14-22(21)31/h10-11,14,17-19,23,25H,6-9,12-13,15-16H2,1-5H3,(H,33,39)(H,34,37)/t19-,23-,25?/m0/s1.

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

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide has a molecular weight of 545.68 g/mol, XLogP of 4.02, 11 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]-1,4-dioxo-4-(2-propan-2-ylpiperidin-1-yl)butan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 163860658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).