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

C25H24F4N2O2 — CID 23337853

IUPAC(6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1F)C(=O)OCc1cccc(Cc2ccccc2)n1
InChIInChI=1S/C25H24F4N2O2/c1-16(2)23(31-22-12-11-18(14-21(22)26)25(27,28)29)24(32)33-15-20-10-6-9-19(30-20)13-17-7-4-3-5-8-17/h3-12,14,16,23,31H,13,15H2,1-2H3
InChIKeyWVJNIOPTIZKHSS-UHFFFAOYSA-N
MW460.47 g/mol
LogP6.01
Rot. Bonds8

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

(6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 23337853) has the molecular formula C25H24F4N2O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is (6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name(6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID23337853
Molecular FormulaC25H24F4N2O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name(6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1F)C(=O)OCc1cccc(Cc2ccccc2)n1
InChIInChI=1S/C25H24F4N2O2/c1-16(2)23(31-22-12-11-18(14-21(22)26)25(27,28)29)24(32)33-15-20-10-6-9-19(30-20)13-17-7-4-3-5-8-17/h3-12,14,16,23,31H,13,15H2,1-2H3
InChIKeyWVJNIOPTIZKHSS-UHFFFAOYSA-N
XLogP6.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of (6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 23337853) is (6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for (6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for (6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(C)C(Nc1ccc(C(F)(F)F)cc1F)C(=O)OCc1cccc(Cc2ccccc2)n1.
What is the InChIKey of (6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is WVJNIOPTIZKHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O2/c1-16(2)23(31-22-12-11-18(14-21(22)26)25(27,28)29)24(32)33-15-20-10-6-9-19(30-20)13-17-7-4-3-5-8-17/h3-12,14,16,23,31H,13,15H2,1-2H3.
What are the key properties of (6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
(6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 460.47 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-2-pyridinyl)methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 23337853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).