2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide

C26H35FN4O3 — CID 158215330

About 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide

2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide (PubChem CID 158215330) has the molecular formula C26H35FN4O3 and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide
• PubChem CID: 158215330
• Molecular Formula: C26H35FN4O3
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.27
• IUPAC Name: 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide
• SMILES: CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C26H35FN4O3/c1-3-18-7-4-5-12-31(18)24(34)15-21(28-23(33)14-17-10-11-17)22(32)13-16(2)26-29-20-9-6-8-19(27)25(20)30-26/h6,8-9,16-18,21H,3-5,7,10-15H2,1-2H3,(H,28,33)(H,29,30)/t16-,18+,21+/m1/s1
• InChIKey: GCOQKZMSHFRDRU-MMOPVJDHSA-N
• XLogP: 4.23
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide?

The IUPAC name of 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide (CID 158215330) is 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide.

What is the SMILES notation for 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide?

The canonical SMILES for 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1)C(=O)C[C@@H](C)c1nc2c(F)cccc2[nH]1.

What is the InChIKey of 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide?

The InChIKey is GCOQKZMSHFRDRU-MMOPVJDHSA-N. The full InChI is InChI=1S/C26H35FN4O3/c1-3-18-7-4-5-12-31(18)24(34)15-21(28-23(33)14-17-10-11-17)22(32)13-16(2)26-29-20-9-6-8-19(27)25(20)30-26/h6,8-9,16-18,21H,3-5,7,10-15H2,1-2H3,(H,28,33)(H,29,30)/t16-,18+,21+/m1/s1.

What are the key properties of 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide?

2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide has a molecular weight of 470.59 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide is sourced from PubChem (CID 158215330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).