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

C25H35FN6O4 — CID 138545254

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

N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 138545254) has the molecular formula C25H35FN6O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
• PubChem CID: 138545254
• Molecular Formula: C25H35FN6O4
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.27
• IUPAC Name: N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
• SMILES: CCC1CCCCN1C(=O)CC(NC(=O)N1CCOCC1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
• 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/h6,8-9,16-17,20H,3-5,7,10-15H2,1-2H3,(H,27,34)(H,28,30)(H,29,35)/t16-,17?,20?/m0/s1
• InChIKey: YSCWCOLERSFISX-VXESANQCSA-N
• XLogP: 2.47
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide (CID 138545254) is N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide.

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

The canonical SMILES for N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide is CCC1CCCCN1C(=O)CC(NC(=O)N1CCOCC1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.

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

The InChIKey is YSCWCOLERSFISX-VXESANQCSA-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/h6,8-9,16-17,20H,3-5,7,10-15H2,1-2H3,(H,27,34)(H,28,30)(H,29,35)/t16-,17?,20?/m0/s1.

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

N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 138545254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).