1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C25H24ClF3N2O3 — CID 54237234

IUPAC1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(OC(=O)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C25H24ClF3N2O3/c1-15(2)23(31-21-13-12-17(14-19(21)26)25(27,28)29)24(32)33-16(3)20-10-7-11-22(30-20)34-18-8-5-4-6-9-18/h4-16,23,31H,1-3H3
InChIKeyQNKNXWJHVSHBNR-UHFFFAOYSA-N
MW492.93 g/mol
LogP7.29
Rot. Bonds8

About 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 54237234) has the molecular formula C25H24ClF3N2O3 and a molecular weight of 492.93 g/mol. Its IUPAC name is 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID54237234
Molecular FormulaC25H24ClF3N2O3
Molecular Weight492.93 g/mol
Exact Mass492.14
IUPAC Name1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(OC(=O)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C25H24ClF3N2O3/c1-15(2)23(31-21-13-12-17(14-19(21)26)25(27,28)29)24(32)33-16(3)20-10-7-11-22(30-20)34-18-8-5-4-6-9-18/h4-16,23,31H,1-3H3
InChIKeyQNKNXWJHVSHBNR-UHFFFAOYSA-N
XLogP7.29
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.93
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 54237234) is 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(OC(=O)C(Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)c1cccc(Oc2ccccc2)n1.
What is the InChIKey of 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is QNKNXWJHVSHBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O3/c1-15(2)23(31-21-13-12-17(14-19(21)26)25(27,28)29)24(32)33-16(3)20-10-7-11-22(30-20)34-18-8-5-4-6-9-18/h4-16,23,31H,1-3H3.
What are the key properties of 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 492.93 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenoxy-2-pyridinyl)ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 54237234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).