[4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate

C28H28ClFN4O5 — CID 66825807

About [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate

[4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate (PubChem CID 66825807) has the molecular formula C28H28ClFN4O5 and a molecular weight of 555.01 g/mol. Its IUPAC name is [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate
• PubChem CID: 66825807
• Molecular Formula: C28H28ClFN4O5
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.17
• IUPAC Name: [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate
• SMILES: CN(C(=O)N(C1CCN(c2ccncc2)CC1)C1CCOc2ccc(OC(=O)O)cc21)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H28ClFN4O5/c1-32(20-2-4-24(30)23(29)16-20)27(35)34(19-8-13-33(14-9-19)18-6-11-31-12-7-18)25-10-15-38-26-5-3-21(17-22(25)26)39-28(36)37/h2-7,11-12,16-17,19,25H,8-10,13-15H2,1H3,(H,36,37)
• InChIKey: VBHVKTSDHZZJMD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.01
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?

The IUPAC name of [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate (CID 66825807) is [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate.

What is the SMILES notation for [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?

The canonical SMILES for [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate is CN(C(=O)N(C1CCN(c2ccncc2)CC1)C1CCOc2ccc(OC(=O)O)cc21)c1ccc(F)c(Cl)c1.

What is the InChIKey of [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?

The InChIKey is VBHVKTSDHZZJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O5/c1-32(20-2-4-24(30)23(29)16-20)27(35)34(19-8-13-33(14-9-19)18-6-11-31-12-7-18)25-10-15-38-26-5-3-21(17-22(25)26)39-28(36)37/h2-7,11-12,16-17,19,25H,8-10,13-15H2,1H3,(H,36,37).

What are the key properties of [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?

[4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate has a molecular weight of 555.01 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-(1-pyridin-4-ylpiperidin-4-yl)amino]-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate is sourced from PubChem (CID 66825807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).