3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid

C130H94F4N14O15 — CID 160656148

IUPAC3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
SMILESCC(F)(F)c1cccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)c1.COc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1cccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)c1.O=C(O)c1cccc(-c2nccc(-c3ccc(-c4ccccc4)cc3)n2)c1.O=C(O)c1cccc(-c2nccc(-c3cccc(F)c3)n2)c1.O=C(O)c1cccc(-c2nccc(-c3ccccc3F)n2)c1
InChIInChI=1S/C23H16N2O2.C19H14F2N2O2.C18H14N2O3.2C18H14N2O2.2C17H11FN2O2/c26-23(27)20-8-4-7-19(15-20)22-24-14-13-21(25-22)18-11-9-17(10-12-18)16-5-2-1-3-6-16;1-19(20,21)15-7-3-4-12(11-15)16-8-9-22-17(23-16)13-5-2-6-14(10-13)18(24)25;1-23-15-7-5-12(6-8-15)16-9-10-19-17(20-16)13-3-2-4-14(11-13)18(21)22;1-12-4-2-5-13(10-12)16-8-9-19-17(20-16)14-6-3-7-15(11-14)18(21)22;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;18-14-6-2-3-11(10-14)15-7-8-19-16(20-15)12-4-1-5-13(9-12)17(21)22;18-14-7-2-1-6-13(14)15-8-9-19-16(20-15)11-4-3-5-12(10-11)17(21)22/h1-15H,(H,26,27);2-11H,1H3,(H,24,25);2-11H,1H3,(H,21,22);2*2-11H,1H3,(H,21,22);2*1-10H,(H,21,22)
InChIKeyRLBOQHCDAWRNGT-UHFFFAOYSA-N
MW2168.26 g/mol
LogP28.24
Rot. Bonds24

About 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid

3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid (PubChem CID 160656148) has the molecular formula C130H94F4N14O15 and a molecular weight of 2168.26 g/mol. Its IUPAC name is 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
PubChem CID160656148
Molecular FormulaC130H94F4N14O15
Molecular Weight2168.26 g/mol
Exact Mass2166.70
IUPAC Name3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
SMILESCC(F)(F)c1cccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)c1.COc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1cccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)c1.O=C(O)c1cccc(-c2nccc(-c3ccc(-c4ccccc4)cc3)n2)c1.O=C(O)c1cccc(-c2nccc(-c3cccc(F)c3)n2)c1.O=C(O)c1cccc(-c2nccc(-c3ccccc3F)n2)c1
InChIInChI=1S/C23H16N2O2.C19H14F2N2O2.C18H14N2O3.2C18H14N2O2.2C17H11FN2O2/c26-23(27)20-8-4-7-19(15-20)22-24-14-13-21(25-22)18-11-9-17(10-12-18)16-5-2-1-3-6-16;1-19(20,21)15-7-3-4-12(11-15)16-8-9-22-17(23-16)13-5-2-6-14(10-13)18(24)25;1-23-15-7-5-12(6-8-15)16-9-10-19-17(20-16)13-3-2-4-14(11-13)18(21)22;1-12-4-2-5-13(10-12)16-8-9-19-17(20-16)14-6-3-7-15(11-14)18(21)22;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;18-14-6-2-3-11(10-14)15-7-8-19-16(20-15)12-4-1-5-13(9-12)17(21)22;18-14-7-2-1-6-13(14)15-8-9-19-16(20-15)11-4-3-5-12(10-11)17(21)22/h1-15H,(H,26,27);2-11H,1H3,(H,24,25);2-11H,1H3,(H,21,22);2*2-11H,1H3,(H,21,22);2*1-10H,(H,21,22)
InChIKeyRLBOQHCDAWRNGT-UHFFFAOYSA-N
XLogP28.24
TPSA450.79 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002168.26
LogP ≤ 528.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid with MolForge

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Related Compounds

US9969726, Example 120
CID 118577226
US9969726, Example 77
CID 118586597
US9969726, Example 87
CID 118586642
3-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic Acid
CID 11501372
4-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzoic Acid
CID 11566661
4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic Acid
CID 11624671
3-(4-Methoxycarbonylphenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 70158474
4-[2-Carboxy-1-[2-[4-[6-(methylamino)pyridin-2-yl]phenoxy]pyrimidin-4-yl]ethyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 70158509
4-[1-[2-[4-(6-Aminopyridin-2-yl)phenoxy]pyrimidin-4-yl]-2-carboxyethyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 70159974
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
4-[1-[2-[4-[6-(Methylamino)-2-pyridinyl]phenoxy]pyrimidin-4-yl]-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]benzoic acid
CID 88183406
4-[1-[2-[4-(6-Amino-2-pyridinyl)phenoxy]pyrimidin-4-yl]-3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]benzoic acid
CID 88184075

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid (CID 160656148) is 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid is CC(F)(F)c1cccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)c1.COc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1cccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)c1.O=C(O)c1cccc(-c2nccc(-c3ccc(-c4ccccc4)cc3)n2)c1.O=C(O)c1cccc(-c2nccc(-c3cccc(F)c3)n2)c1.O=C(O)c1cccc(-c2nccc(-c3ccccc3F)n2)c1.
What is the InChIKey of 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid?
The InChIKey is RLBOQHCDAWRNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2.C19H14F2N2O2.C18H14N2O3.2C18H14N2O2.2C17H11FN2O2/c26-23(27)20-8-4-7-19(15-20)22-24-14-13-21(25-22)18-11-9-17(10-12-18)16-5-2-1-3-6-16;1-19(20,21)15-7-3-4-12(11-15)16-8-9-22-17(23-16)13-5-2-6-14(10-13)18(24)25;1-23-15-7-5-12(6-8-15)16-9-10-19-17(20-16)13-3-2-4-14(11-13)18(21)22;1-12-4-2-5-13(10-12)16-8-9-19-17(20-16)14-6-3-7-15(11-14)18(21)22;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;18-14-6-2-3-11(10-14)15-7-8-19-16(20-15)12-4-1-5-13(9-12)17(21)22;18-14-7-2-1-6-13(14)15-8-9-19-16(20-15)11-4-3-5-12(10-11)17(21)22/h1-15H,(H,26,27);2-11H,1H3,(H,24,25);2-11H,1H3,(H,21,22);2*2-11H,1H3,(H,21,22);2*1-10H,(H,21,22).
What are the key properties of 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid?
3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid has a molecular weight of 2168.26 g/mol, XLogP of 28.24, 24 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 160656148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).