3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid

C39H28F2N6O4 — CID 158082356

IUPAC3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid
SMILESCC(F)(F)c1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.O=C(O)c1cccc(-c2nccc(-c3ccc(-n4ccnc4)cc3)n2)c1
InChIInChI=1S/C20H14N4O2.C19H14F2N2O2/c25-20(26)16-3-1-2-15(12-16)19-22-9-8-18(23-19)14-4-6-17(7-5-14)24-11-10-21-13-24;1-19(20,21)15-7-5-12(6-8-15)16-9-10-22-17(23-16)13-3-2-4-14(11-13)18(24)25/h1-13H,(H,25,26);2-11H,1H3,(H,24,25)
InChIKeyFNCKSDPUWFQEDU-UHFFFAOYSA-N
MW682.69 g/mol
LogP8.31
Rot. Bonds8

About 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid

3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid (PubChem CID 158082356) has the molecular formula C39H28F2N6O4 and a molecular weight of 682.69 g/mol. Its IUPAC name is 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid
PubChem CID158082356
Molecular FormulaC39H28F2N6O4
Molecular Weight682.69 g/mol
Exact Mass682.21
IUPAC Name3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid
SMILESCC(F)(F)c1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.O=C(O)c1cccc(-c2nccc(-c3ccc(-n4ccnc4)cc3)n2)c1
InChIInChI=1S/C20H14N4O2.C19H14F2N2O2/c25-20(26)16-3-1-2-15(12-16)19-22-9-8-18(23-19)14-4-6-17(7-5-14)24-11-10-21-13-24;1-19(20,21)15-7-5-12(6-8-15)16-9-10-22-17(23-16)13-3-2-4-14(11-13)18(24)25/h1-13H,(H,25,26);2-11H,1H3,(H,24,25)
InChIKeyFNCKSDPUWFQEDU-UHFFFAOYSA-N
XLogP8.31
TPSA143.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.69
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid (CID 158082356) is 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid is CC(F)(F)c1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.O=C(O)c1cccc(-c2nccc(-c3ccc(-n4ccnc4)cc3)n2)c1.
What is the InChIKey of 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid?
The InChIKey is FNCKSDPUWFQEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2.C19H14F2N2O2/c25-20(26)16-3-1-2-15(12-16)19-22-9-8-18(23-19)14-4-6-17(7-5-14)24-11-10-21-13-24;1-19(20,21)15-7-5-12(6-8-15)16-9-10-22-17(23-16)13-3-2-4-14(11-13)18(24)25/h1-13H,(H,25,26);2-11H,1H3,(H,24,25).
What are the key properties of 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid?
3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid has a molecular weight of 682.69 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 158082356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).