(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid

C26H27FN4O6 — CID 135184954

About (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 135184954) has the molecular formula C26H27FN4O6 and a molecular weight of 510.52 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 135184954
• Molecular Formula: C26H27FN4O6
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.19
• IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid
• SMILES: O=C(NCCc1cnc[nH]1)c1cc([C@@H]2CCN(C(=O)O)C[C@H]2COc2ccc3c(c2)OCO3)ccc1F
• InChI: InChI=1S/C26H27FN4O6/c27-22-3-1-16(9-21(22)25(32)29-7-5-18-11-28-14-30-18)20-6-8-31(26(33)34)12-17(20)13-35-19-2-4-23-24(10-19)37-15-36-23/h1-4,9-11,14,17,20H,5-8,12-13,15H2,(H,28,30)(H,29,32)(H,33,34)/t17-,20-/m0/s1
• InChIKey: URWXVWULWCAGDK-PXNSSMCTSA-N
• XLogP: 3.41
• TPSA: 126.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid (CID 135184954) is (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid is O=C(NCCc1cnc[nH]1)c1cc([C@@H]2CCN(C(=O)O)C[C@H]2COc2ccc3c(c2)OCO3)ccc1F.

What is the InChIKey of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid?

The InChIKey is URWXVWULWCAGDK-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H27FN4O6/c27-22-3-1-16(9-21(22)25(32)29-7-5-18-11-28-14-30-18)20-6-8-31(26(33)34)12-17(20)13-35-19-2-4-23-24(10-19)37-15-36-23/h1-4,9-11,14,17,20H,5-8,12-13,15H2,(H,28,30)(H,29,32)(H,33,34)/t17-,20-/m0/s1.

What are the key properties of (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid?

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 510.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135184954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).