N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide

C25H35FN6O4 — CID 163952989

About N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide

N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 163952989) has the molecular formula C25H35FN6O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
• PubChem CID: 163952989
• Molecular Formula: C25H35FN6O4
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.27
• IUPAC Name: N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
• SMILES: CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](C)C1=NC2=CC=CC(F)C2=N1
• InChI: InChI=1S/C25H35FN6O4/c1-3-17-7-4-5-10-32(17)21(33)15-20(29-25(35)31-11-13-36-14-12-31)24(34)27-16(2)23-28-19-9-6-8-18(26)22(19)30-23/h6,8-9,16-18,20H,3-5,7,10-15H2,1-2H3,(H,27,34)(H,29,35)/t16-,17-,18?,20-/m0/s1
• InChIKey: SAYHRODQJVBXQT-SPYBRQBASA-N
• XLogP: 1.73
• TPSA: 115.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide (CID 163952989) is N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](C)C1=NC2=CC=CC(F)C2=N1.

What is the InChIKey of N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide?

The InChIKey is SAYHRODQJVBXQT-SPYBRQBASA-N. The full InChI is InChI=1S/C25H35FN6O4/c1-3-17-7-4-5-10-32(17)21(33)15-20(29-25(35)31-11-13-36-14-12-31)24(34)27-16(2)23-28-19-9-6-8-18(26)22(19)30-23/h6,8-9,16-18,20H,3-5,7,10-15H2,1-2H3,(H,27,34)(H,29,35)/t16-,17-,18?,20-/m0/s1.

What are the key properties of N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide?

N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-4H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 163952989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).