(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

C25H26F2N2O4 — CID 57274137

IUPAC(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/t20-,21-/m1/s1
InChIKeyGQOQQDINYJTQDY-NHCUHLMSSA-N
MW456.49 g/mol
LogP4.68
Rot. Bonds9

About (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 57274137) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID57274137
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/t20-,21-/m1/s1
InChIKeyGQOQQDINYJTQDY-NHCUHLMSSA-N
XLogP4.68
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14975618
(E)-7-[4-[3-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67942712
(3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68917829
(E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67942717
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
CID 143450704
methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate
CID 14849791
[(1S)-2-hydroxy-1,2,2-triphenylethyl] (E,3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate
CID 14849798
[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate
CID 54137640
7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 73218575
methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14968168
(E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67920882
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid (CID 57274137) is (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1C=C[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is GQOQQDINYJTQDY-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/t20-,21-/m1/s1.
What are the key properties of (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 456.49 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 57274137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).