1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C30H40F2N4O4 — CID 44586534

About 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 44586534) has the molecular formula C30H40F2N4O4 and a molecular weight of 558.67 g/mol. Its IUPAC name is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 44586534
• Molecular Formula: C30H40F2N4O4
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.30
• IUPAC Name: 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CC)C2=O)c1
• InChI: InChI=1S/C30H40F2N4O4/c1-5-9-36(10-6-2)29(39)22-13-19(4)12-21(17-22)28(38)34-25(16-20-14-23(31)18-24(32)15-20)27(37)26-30(40)35(7-3)11-8-33-26/h12-15,17-18,25-27,33,37H,5-11,16H2,1-4H3,(H,34,38)/t25-,26-,27-/m0/s1
• InChIKey: SYXSAKIVLUTMPU-QKDODKLFSA-N
• XLogP: 3.06
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 44586534) is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CC)C2=O)c1.

What is the InChIKey of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is SYXSAKIVLUTMPU-QKDODKLFSA-N. The full InChI is InChI=1S/C30H40F2N4O4/c1-5-9-36(10-6-2)29(39)22-13-19(4)12-21(17-22)28(38)34-25(16-20-14-23(31)18-24(32)15-20)27(37)26-30(40)35(7-3)11-8-33-26/h12-15,17-18,25-27,33,37H,5-11,16H2,1-4H3,(H,34,38)/t25-,26-,27-/m0/s1.

What are the key properties of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 558.67 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 44586534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).