[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid

C21H28FN5O4 — CID 138545215

About [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid

[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid (PubChem CID 138545215) has the molecular formula C21H28FN5O4 and a molecular weight of 433.48 g/mol. Its IUPAC name is [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid
• PubChem CID: 138545215
• Molecular Formula: C21H28FN5O4
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.21
• IUPAC Name: [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid
• SMILES: CC[C@H]1CCCCN1C(=O)CC(NC(=O)O)C(=O)NC(C)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C21H28FN5O4/c1-3-13-7-4-5-10-27(13)17(28)11-16(25-21(30)31)20(29)23-12(2)19-24-15-9-6-8-14(22)18(15)26-19/h6,8-9,12-13,16,25H,3-5,7,10-11H2,1-2H3,(H,23,29)(H,24,26)(H,30,31)/t12?,13-,16?/m0/s1
• InChIKey: XETSKIOLEWQITK-UYJPIKCFSA-N
• XLogP: 2.70
• TPSA: 127.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid?

The IUPAC name of [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid (CID 138545215) is [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid.

What is the SMILES notation for [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid?

The canonical SMILES for [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid is CC[C@H]1CCCCN1C(=O)CC(NC(=O)O)C(=O)NC(C)c1nc2c(F)cccc2[nH]1.

What is the InChIKey of [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid?

The InChIKey is XETSKIOLEWQITK-UYJPIKCFSA-N. The full InChI is InChI=1S/C21H28FN5O4/c1-3-13-7-4-5-10-27(13)17(28)11-16(25-21(30)31)20(29)23-12(2)19-24-15-9-6-8-14(22)18(15)26-19/h6,8-9,12-13,16,25H,3-5,7,10-11H2,1-2H3,(H,23,29)(H,24,26)(H,30,31)/t12?,13-,16?/m0/s1.

What are the key properties of [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid?

[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid has a molecular weight of 433.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid is sourced from PubChem (CID 138545215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).