1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine

C23H22Cl2FN3O — CID 58393614

About 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine

1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine (PubChem CID 58393614) has the molecular formula C23H22Cl2FN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine.

Molecular Properties

• Compound Name: 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine
• PubChem CID: 58393614
• Molecular Formula: C23H22Cl2FN3O
• Molecular Weight: 446.35 g/mol
• Exact Mass: 445.11
• IUPAC Name: 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine
• SMILES: Fc1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCCC2)c(-c2ccn[nH]2)c1
• InChI: InChI=1S/C23H22Cl2FN3O/c24-14-10-17-16(19(25)11-14)13-21(29-8-2-1-3-9-29)23(17)30-22-5-4-15(26)12-18(22)20-6-7-27-28-20/h4-7,10-12,21,23H,1-3,8-9,13H2,(H,27,28)/t21-,23-/m0/s1
• InChIKey: KDWPEJLNZJHENN-GMAHTHKFSA-N
• XLogP: 6.05
• TPSA: 41.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.35
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine?

The IUPAC name of 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine (CID 58393614) is 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine.

What is the SMILES notation for 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine?

The canonical SMILES for 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine is Fc1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCCC2)c(-c2ccn[nH]2)c1.

What is the InChIKey of 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine?

The InChIKey is KDWPEJLNZJHENN-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O/c24-14-10-17-16(19(25)11-14)13-21(29-8-2-1-3-9-29)23(17)30-22-5-4-15(26)12-18(22)20-6-7-27-28-20/h4-7,10-12,21,23H,1-3,8-9,13H2,(H,27,28)/t21-,23-/m0/s1.

What are the key properties of 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine?

1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine has a molecular weight of 446.35 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-4,6-dichloro-1-[4-fluoro-2-(1H-pyrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]piperidine is sourced from PubChem (CID 58393614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).