(E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C26H27FN2O4 — CID 70375361

IUPAC(E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(-c2ccc(-c3ccc(F)cc3)cc2)ncc1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C26H27FN2O4/c1-16(2)25-20(9-12-22(30)13-23(31)14-24(32)33)15-28-26(29-25)19-5-3-17(4-6-19)18-7-10-21(27)11-8-18/h3-12,15-16,22-23,30-31H,13-14H2,1-2H3,(H,32,33)/b12-9+
InChIKeyFTOXLFCDHRIRMI-FMIVXFBMSA-N
MW450.51 g/mol
LogP4.67
Rot. Bonds9

About (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 70375361) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID70375361
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name(E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(-c2ccc(-c3ccc(F)cc3)cc2)ncc1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C26H27FN2O4/c1-16(2)25-20(9-12-22(30)13-23(31)14-24(32)33)15-28-26(29-25)19-5-3-17(4-6-19)18-7-10-21(27)11-8-18/h3-12,15-16,22-23,30-31H,13-14H2,1-2H3,(H,32,33)/b12-9+
InChIKeyFTOXLFCDHRIRMI-FMIVXFBMSA-N
XLogP4.67
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 59712151
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 23628051
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91422552
(E,3R,5S)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188
sodium;(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995980
CID 24783646
CID 24783646
(3R,5S)-7-[5-(4-fluorophenyl)-1-methylsulfonyl-7-propan-2-yl-2,4-dihydropyrido[2,3-d][1,3]oxazin-6-yl]-3,5-dihydroxyhept-6-enoic acid
CID 69310225
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine
CID 66632161

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 70375361) is (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(-c2ccc(-c3ccc(F)cc3)cc2)ncc1/C=C/C(O)CC(O)CC(=O)O.
What is the InChIKey of (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is FTOXLFCDHRIRMI-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-16(2)25-20(9-12-22(30)13-23(31)14-24(32)33)15-28-26(29-25)19-5-3-17(4-6-19)18-7-10-21(27)11-8-18/h3-12,15-16,22-23,30-31H,13-14H2,1-2H3,(H,32,33)/b12-9+.
What are the key properties of (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 450.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 70375361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).