N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide

C28H38FN5O3 — CID 155164597

About N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide

N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide (PubChem CID 155164597) has the molecular formula C28H38FN5O3 and a molecular weight of 511.64 g/mol. Its IUPAC name is N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide
• PubChem CID: 155164597
• Molecular Formula: C28H38FN5O3
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.30
• IUPAC Name: N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide
• SMILES: CC[C@H]1CCCCN1C(=O)CC(NC(=O)C1CC2(CCC2)C1)C(=O)NC(C)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C28H38FN5O3/c1-3-19-8-4-5-13-34(19)23(35)14-22(32-26(36)18-15-28(16-18)11-7-12-28)27(37)30-17(2)25-31-21-10-6-9-20(29)24(21)33-25/h6,9-10,17-19,22H,3-5,7-8,11-16H2,1-2H3,(H,30,37)(H,31,33)(H,32,36)/t17?,19-,22?/m0/s1
• InChIKey: YVNYLKUDTYZVSN-OZWAEMERSA-N
• XLogP: 4.13
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide?

The IUPAC name of N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide (CID 155164597) is N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide.

What is the SMILES notation for N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide?

The canonical SMILES for N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide is CC[C@H]1CCCCN1C(=O)CC(NC(=O)C1CC2(CCC2)C1)C(=O)NC(C)c1nc2c(F)cccc2[nH]1.

What is the InChIKey of N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide?

The InChIKey is YVNYLKUDTYZVSN-OZWAEMERSA-N. The full InChI is InChI=1S/C28H38FN5O3/c1-3-19-8-4-5-13-34(19)23(35)14-22(32-26(36)18-15-28(16-18)11-7-12-28)27(37)30-17(2)25-31-21-10-6-9-20(29)24(21)33-25/h6,9-10,17-19,22H,3-5,7-8,11-16H2,1-2H3,(H,30,37)(H,31,33)(H,32,36)/t17?,19-,22?/m0/s1.

What are the key properties of N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide?

N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 155164597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).