6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C22H25ClFN3O4 — CID 89128540

About 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 89128540) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

• Compound Name: 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
• PubChem CID: 89128540
• Molecular Formula: C22H25ClFN3O4
• Molecular Weight: 449.91 g/mol
• Exact Mass: 449.15
• IUPAC Name: 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
• SMILES: Nc1cc(C(=O)NC[C@@H]2CCN(Cc3ccc(F)cc3)CC2O)c2c(c1Cl)OCCO2
• InChI: InChI=1S/C22H25ClFN3O4/c23-19-17(25)9-16(20-21(19)31-8-7-30-20)22(29)26-10-14-5-6-27(12-18(14)28)11-13-1-3-15(24)4-2-13/h1-4,9,14,18,28H,5-8,10-12,25H2,(H,26,29)/t14-,18?/m0/s1
• InChIKey: YNZQNOCUKIGMKY-PIVQAISJSA-N
• XLogP: 2.45
• TPSA: 97.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.91
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

The IUPAC name of 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 89128540) is 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

What is the SMILES notation for 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

The canonical SMILES for 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is Nc1cc(C(=O)NC[C@@H]2CCN(Cc3ccc(F)cc3)CC2O)c2c(c1Cl)OCCO2.

What is the InChIKey of 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

The InChIKey is YNZQNOCUKIGMKY-PIVQAISJSA-N. The full InChI is InChI=1S/C22H25ClFN3O4/c23-19-17(25)9-16(20-21(19)31-8-7-30-20)22(29)26-10-14-5-6-27(12-18(14)28)11-13-1-3-15(24)4-2-13/h1-4,9,14,18,28H,5-8,10-12,25H2,(H,26,29)/t14-,18?/m0/s1.

What are the key properties of 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 449.91 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-chloro-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 89128540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).