2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate

C55H40F8N2O6 — CID 159220581

IUPAC2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cncc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)c1.O=C(O)Cc1cncc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C28H21F4NO3.C27H19F4NO3/c1-35-27(34)13-19-12-21(16-33-15-19)20-8-6-18(7-9-20)17-36-22-10-11-23(25(14-22)28(30,31)32)24-4-2-3-5-26(24)29;28-25-4-2-1-3-23(25)22-10-9-21(13-24(22)27(29,30)31)35-16-17-5-7-19(8-6-17)20-11-18(12-26(33)34)14-32-15-20/h2-12,14-16H,13,17H2,1H3;1-11,13-15H,12,16H2,(H,33,34)
InChIKeyKRQADCIROHEJGC-UHFFFAOYSA-N
MW976.92 g/mol
LogP13.65
Rot. Bonds14

About 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate

2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate (PubChem CID 159220581) has the molecular formula C55H40F8N2O6 and a molecular weight of 976.92 g/mol. Its IUPAC name is 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Name2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate
PubChem CID159220581
Molecular FormulaC55H40F8N2O6
Molecular Weight976.92 g/mol
Exact Mass976.28
IUPAC Name2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cncc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)c1.O=C(O)Cc1cncc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C28H21F4NO3.C27H19F4NO3/c1-35-27(34)13-19-12-21(16-33-15-19)20-8-6-18(7-9-20)17-36-22-10-11-23(25(14-22)28(30,31)32)24-4-2-3-5-26(24)29;28-25-4-2-1-3-23(25)22-10-9-21(13-24(22)27(29,30)31)35-16-17-5-7-19(8-6-17)20-11-18(12-26(33)34)14-32-15-20/h2-12,14-16H,13,17H2,1H3;1-11,13-15H,12,16H2,(H,33,34)
InChIKeyKRQADCIROHEJGC-UHFFFAOYSA-N
XLogP13.65
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.92
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate with MolForge

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Related Compounds

Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]-
CID 11627859
2-(4-((3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)methyl)-2,5-dimethylphenyl)acetic acid
CID 25225786
2-(5-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzyloxy)naphthalen-1-yl)acetic acid
CID 25226692
2-(4-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzyloxy)-2,5-dimethylphenyl)acetic acid
CID 25227247
(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58379987
3-Pyridin-3-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 59132740
3-Pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68676271
3-Pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035471
(RS)-{[17-(5-Fluoropyridin-3-yl)estra-1,3,5(10),16-tetraen-3-yl]oxy}(phenyl)acetic acid
CID 72946949
(S,E)-1-(2-((2-Iodopyridin-4-yl)methoxy)-4-(2-(2-methyl-[1,1'-biphenyl]-3-yl)vinyl)-5-(trifluoromethyl)benzyl)piperidine-2-carboxylic acid
CID 163441667
(S,E)-1-(2-((5-Iodopyridin-3-yl)methoxy)-4-(2-(2-methyl-[1,1'-biphenyl]-3-yl)vinyl)-5-(trifluoromethyl)benzyl)piperidine-2-carboxylic acid
CID 163533800
[5-(6-Methoxynaphthalen-2-yl)pyridin-3-yl]acetic acid
CID 25034490

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate?
The IUPAC name of 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate (CID 159220581) is 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate.
What is the SMILES notation for 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate?
The canonical SMILES for 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate is COC(=O)Cc1cncc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)c1.O=C(O)Cc1cncc(-c2ccc(COc3ccc(-c4ccccc4F)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate?
The InChIKey is KRQADCIROHEJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4NO3.C27H19F4NO3/c1-35-27(34)13-19-12-21(16-33-15-19)20-8-6-18(7-9-20)17-36-22-10-11-23(25(14-22)28(30,31)32)24-4-2-3-5-26(24)29;28-25-4-2-1-3-23(25)22-10-9-21(13-24(22)27(29,30)31)35-16-17-5-7-19(8-6-17)20-11-18(12-26(33)34)14-32-15-20/h2-12,14-16H,13,17H2,1H3;1-11,13-15H,12,16H2,(H,33,34).
What are the key properties of 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate?
2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate has a molecular weight of 976.92 g/mol, XLogP of 13.65, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetic acid;methyl 2-[5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 159220581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).