methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate

C22H17ClF3NO2 — CID 90111620

IUPACmethyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17ClF3NO2/c1-29-21(28)12-15-7-5-14(6-8-15)9-16-10-19(17-3-2-4-18(23)13-17)27-20(11-16)22(24,25)26/h2-8,10-11,13H,9,12H2,1H3
InChIKeyQAKWWOVHHUYDPX-UHFFFAOYSA-N
MW419.83 g/mol
LogP5.73
Rot. Bonds5

About methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate

methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate (PubChem CID 90111620) has the molecular formula C22H17ClF3NO2 and a molecular weight of 419.83 g/mol. Its IUPAC name is methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate
PubChem CID90111620
Molecular FormulaC22H17ClF3NO2
Molecular Weight419.83 g/mol
Exact Mass419.09
IUPAC Namemethyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H17ClF3NO2/c1-29-21(28)12-15-7-5-14(6-8-15)9-16-10-19(17-3-2-4-18(23)13-17)27-20(11-16)22(24,25)26/h2-8,10-11,13H,9,12H2,1H3
InChIKeyQAKWWOVHHUYDPX-UHFFFAOYSA-N
XLogP5.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate (CID 90111620) is methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate is COC(=O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate?
The InChIKey is QAKWWOVHHUYDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO2/c1-29-21(28)12-15-7-5-14(6-8-15)9-16-10-19(17-3-2-4-18(23)13-17)27-20(11-16)22(24,25)26/h2-8,10-11,13H,9,12H2,1H3.
What are the key properties of methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate?
methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate has a molecular weight of 419.83 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetate is sourced from PubChem (CID 90111620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).