2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C21H28FN3O3 — CID 125418079

About 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 125418079) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 125418079
• Molecular Formula: C21H28FN3O3
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.21
• IUPAC Name: 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: CCC(CC)C(=O)N1CCC(CC(=O)O)[C@@H](Cc2nc3ccc(F)cc3[nH]2)C1
• InChI: InChI=1S/C21H28FN3O3/c1-3-13(4-2)21(28)25-8-7-14(10-20(26)27)15(12-25)9-19-23-17-6-5-16(22)11-18(17)24-19/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,23,24)(H,26,27)/t14?,15-/m0/s1
• InChIKey: ZTZCIDFCZUBYQI-LOACHALJSA-N
• XLogP: 3.62
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 125418079) is 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is CCC(CC)C(=O)N1CCC(CC(=O)O)[C@@H](Cc2nc3ccc(F)cc3[nH]2)C1.

What is the InChIKey of 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The InChIKey is ZTZCIDFCZUBYQI-LOACHALJSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-3-13(4-2)21(28)25-8-7-14(10-20(26)27)15(12-25)9-19-23-17-6-5-16(22)11-18(17)24-19/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,23,24)(H,26,27)/t14?,15-/m0/s1.

What are the key properties of 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 389.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 125418079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).