[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate

C24H21ClF3NO3 — CID 54572178

IUPAC[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(c1cccc(Oc2ccccc2)n1)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF3NO3/c1-15(2)21(16-11-13-17(25)14-12-16)23(30)32-22(24(26,27)28)19-9-6-10-20(29-19)31-18-7-4-3-5-8-18/h3-15,21-22H,1-2H3
InChIKeyZYBYNHLRYMKHME-UHFFFAOYSA-N
MW463.88 g/mol
LogP7.11
Rot. Bonds7

About [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate

[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 54572178) has the molecular formula C24H21ClF3NO3 and a molecular weight of 463.88 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID54572178
Molecular FormulaC24H21ClF3NO3
Molecular Weight463.88 g/mol
Exact Mass463.12
IUPAC Name[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(c1cccc(Oc2ccccc2)n1)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF3NO3/c1-15(2)21(16-11-13-17(25)14-12-16)23(30)32-22(24(26,27)28)19-9-6-10-20(29-19)31-18-7-4-3-5-8-18/h3-15,21-22H,1-2H3
InChIKeyZYBYNHLRYMKHME-UHFFFAOYSA-N
XLogP7.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.88
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 54572178) is [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OC(c1cccc(Oc2ccccc2)n1)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is ZYBYNHLRYMKHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO3/c1-15(2)21(16-11-13-17(25)14-12-16)23(30)32-22(24(26,27)28)19-9-6-10-20(29-19)31-18-7-4-3-5-8-18/h3-15,21-22H,1-2H3.
What are the key properties of [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 463.88 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 54572178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).