(6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C24H22F4N2O3 — CID 23337848

IUPAC(6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1F)C(=O)OCc1cccc(Oc2ccccc2)n1
InChIInChI=1S/C24H22F4N2O3/c1-15(2)22(30-20-12-11-16(13-19(20)25)24(26,27)28)23(31)32-14-17-7-6-10-21(29-17)33-18-8-4-3-5-9-18/h3-13,15,22,30H,14H2,1-2H3
InChIKeyUKVSFXCNLBHWIZ-UHFFFAOYSA-N
MW462.44 g/mol
LogP6.21
Rot. Bonds8

About (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate

(6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 23337848) has the molecular formula C24H22F4N2O3 and a molecular weight of 462.44 g/mol. Its IUPAC name is (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name(6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID23337848
Molecular FormulaC24H22F4N2O3
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name(6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1F)C(=O)OCc1cccc(Oc2ccccc2)n1
InChIInChI=1S/C24H22F4N2O3/c1-15(2)22(30-20-12-11-16(13-19(20)25)24(26,27)28)23(31)32-14-17-7-6-10-21(29-17)33-18-8-4-3-5-9-18/h3-13,15,22,30H,14H2,1-2H3
InChIKeyUKVSFXCNLBHWIZ-UHFFFAOYSA-N
XLogP6.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 23337848) is (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(C)C(Nc1ccc(C(F)(F)F)cc1F)C(=O)OCc1cccc(Oc2ccccc2)n1.
What is the InChIKey of (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is UKVSFXCNLBHWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O3/c1-15(2)22(30-20-12-11-16(13-19(20)25)24(26,27)28)23(31)32-14-17-7-6-10-21(29-17)33-18-8-4-3-5-9-18/h3-13,15,22,30H,14H2,1-2H3.
What are the key properties of (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
(6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 462.44 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenoxy-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 23337848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).