ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate

C24H25Cl2F3N2O5 — CID 44816671

About ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate

ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate (PubChem CID 44816671) has the molecular formula C24H25Cl2F3N2O5 and a molecular weight of 549.37 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
• PubChem CID: 44816671
• Molecular Formula: C24H25Cl2F3N2O5
• Molecular Weight: 549.37 g/mol
• Exact Mass: 548.11
• IUPAC Name: ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)nc1
• InChI: InChI=1S/C24H25Cl2F3N2O5/c1-3-34-22(32)17-13-31(23(33)24(27,28)29)7-6-16(17)15-4-5-20(30-12-15)35-8-9-36-21-18(25)10-14(2)11-19(21)26/h4-5,10-12,16-17H,3,6-9,13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ZWSGNIMBWYWKNV-IAGOWNOFSA-N
• XLogP: 5.21
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.37
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?

The IUPAC name of ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate (CID 44816671) is ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)nc1.

What is the InChIKey of ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?

The InChIKey is ZWSGNIMBWYWKNV-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H25Cl2F3N2O5/c1-3-34-22(32)17-13-31(23(33)24(27,28)29)7-6-16(17)15-4-5-20(30-12-15)35-8-9-36-21-18(25)10-14(2)11-19(21)26/h4-5,10-12,16-17H,3,6-9,13H2,1-2H3/t16-,17-/m1/s1.

What are the key properties of ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?

ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate has a molecular weight of 549.37 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4S)-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 44816671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).