3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid

C133H106F5N15O15 — CID 157402649

IUPAC3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
SMILESCC(C)c1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.CC(F)(F)Oc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.CC(F)(F)c1ccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)cc1.Cc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1cccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)c1.O=C(O)c1ccc(-c2nccc(-c3ccc(N4CCCCC4)cc3)n2)cc1.O=C(O)c1ccc(-c2nccc(-c3ccccc3F)n2)cc1
InChIInChI=1S/C22H21N3O2.C20H18N2O2.C19H14F2N2O3.C19H14F2N2O2.2C18H14N2O2.C17H11FN2O2/c26-22(27)18-6-4-17(5-7-18)21-23-13-12-20(24-21)16-8-10-19(11-9-16)25-14-2-1-3-15-25;1-13(2)14-6-8-15(9-7-14)18-10-11-21-19(22-18)16-4-3-5-17(12-16)20(23)24;1-19(20,21)26-15-7-5-12(6-8-15)16-9-10-22-17(23-16)13-3-2-4-14(11-13)18(24)25;1-19(20,21)15-8-6-12(7-9-15)16-10-11-22-17(23-16)13-2-4-14(5-3-13)18(24)25;1-12-5-7-13(8-6-12)16-9-10-19-17(20-16)14-3-2-4-15(11-14)18(21)22;1-12-3-2-4-15(11-12)16-9-10-19-17(20-16)13-5-7-14(8-6-13)18(21)22;18-14-4-2-1-3-13(14)15-9-10-19-16(20-15)11-5-7-12(8-6-11)17(21)22/h4-13H,1-3,14-15H2,(H,26,27);3-13H,1-2H3,(H,23,24);2-11H,1H3,(H,24,25);2-11H,1H3,(H,24,25);2*2-11H,1H3,(H,21,22);1-10H,(H,21,22)
InChIKeyBNISLCJXJLQGPL-UHFFFAOYSA-N
MW2249.39 g/mol
LogP29.53
Rot. Bonds26

About 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid

3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid (PubChem CID 157402649) has the molecular formula C133H106F5N15O15 and a molecular weight of 2249.39 g/mol. Its IUPAC name is 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
PubChem CID157402649
Molecular FormulaC133H106F5N15O15
Molecular Weight2249.39 g/mol
Exact Mass2247.79
IUPAC Name3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
SMILESCC(C)c1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.CC(F)(F)Oc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.CC(F)(F)c1ccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)cc1.Cc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1cccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)c1.O=C(O)c1ccc(-c2nccc(-c3ccc(N4CCCCC4)cc3)n2)cc1.O=C(O)c1ccc(-c2nccc(-c3ccccc3F)n2)cc1
InChIInChI=1S/C22H21N3O2.C20H18N2O2.C19H14F2N2O3.C19H14F2N2O2.2C18H14N2O2.C17H11FN2O2/c26-22(27)18-6-4-17(5-7-18)21-23-13-12-20(24-21)16-8-10-19(11-9-16)25-14-2-1-3-15-25;1-13(2)14-6-8-15(9-7-14)18-10-11-21-19(22-18)16-4-3-5-17(12-16)20(23)24;1-19(20,21)26-15-7-5-12(6-8-15)16-9-10-22-17(23-16)13-3-2-4-14(11-13)18(24)25;1-19(20,21)15-8-6-12(7-9-15)16-10-11-22-17(23-16)13-2-4-14(5-3-13)18(24)25;1-12-5-7-13(8-6-12)16-9-10-19-17(20-16)14-3-2-4-15(11-14)18(21)22;1-12-3-2-4-15(11-12)16-9-10-19-17(20-16)13-5-7-14(8-6-13)18(21)22;18-14-4-2-1-3-13(14)15-9-10-19-16(20-15)11-5-7-12(8-6-11)17(21)22/h4-13H,1-3,14-15H2,(H,26,27);3-13H,1-2H3,(H,23,24);2-11H,1H3,(H,24,25);2-11H,1H3,(H,24,25);2*2-11H,1H3,(H,21,22);1-10H,(H,21,22)
InChIKeyBNISLCJXJLQGPL-UHFFFAOYSA-N
XLogP29.53
TPSA454.03 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002249.39
LogP ≤ 529.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid with MolForge

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Related Compounds

3-[[4-[(4-Tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 87417686
Ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane
CID 91610942
3-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid
CID 121285167
4-[2-[[5-Ethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-hydroxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-methylpropanoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propan-2-yloxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 123537242
4-[2-[[2-[5-(1-Ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 123579583
4-[2-[[4-Hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 123589873
2-fluoro-N-[1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-phenyl-5-pyridin-2-yloxypyridin-1-ium-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 123927950
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2,4-difluorophenyl)methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-ethyl-N-methylbenzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 157241863
4-[2-[[2-(5-Methoxy-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methoxyphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-methyl-6-prop-1-en-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-(3-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 157473332
4-[2-[[4,5-Dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4,5-dimethyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2,4-dimethyl-5-propan-2-ylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,5-dimethylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 157639390
5-[3-[4-(4-Tert-butylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(3,4-dimethylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(3,5-dimethylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(2-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(2-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid
CID 157724279
(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(2-methylphenyl)-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid;(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 157772268

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid (CID 157402649) is 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid is CC(C)c1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.CC(F)(F)Oc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.CC(F)(F)c1ccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)cc1.Cc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1cccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)c1.O=C(O)c1ccc(-c2nccc(-c3ccc(N4CCCCC4)cc3)n2)cc1.O=C(O)c1ccc(-c2nccc(-c3ccccc3F)n2)cc1.
What is the InChIKey of 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid?
The InChIKey is BNISLCJXJLQGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2.C20H18N2O2.C19H14F2N2O3.C19H14F2N2O2.2C18H14N2O2.C17H11FN2O2/c26-22(27)18-6-4-17(5-7-18)21-23-13-12-20(24-21)16-8-10-19(11-9-16)25-14-2-1-3-15-25;1-13(2)14-6-8-15(9-7-14)18-10-11-21-19(22-18)16-4-3-5-17(12-16)20(23)24;1-19(20,21)26-15-7-5-12(6-8-15)16-9-10-22-17(23-16)13-3-2-4-14(11-13)18(24)25;1-19(20,21)15-8-6-12(7-9-15)16-10-11-22-17(23-16)13-2-4-14(5-3-13)18(24)25;1-12-5-7-13(8-6-12)16-9-10-19-17(20-16)14-3-2-4-15(11-14)18(21)22;1-12-3-2-4-15(11-12)16-9-10-19-17(20-16)13-5-7-14(8-6-13)18(21)22;18-14-4-2-1-3-13(14)15-9-10-19-16(20-15)11-5-7-12(8-6-11)17(21)22/h4-13H,1-3,14-15H2,(H,26,27);3-13H,1-2H3,(H,23,24);2-11H,1H3,(H,24,25);2-11H,1H3,(H,24,25);2*2-11H,1H3,(H,21,22);1-10H,(H,21,22).
What are the key properties of 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid?
3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid has a molecular weight of 2249.39 g/mol, XLogP of 29.53, 26 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 157402649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).