(2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol

C28H23FN4O2 — CID 54264125

IUPAC(2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol
SMILESOC[C@@H](Cc1ccccc1)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)[nH]1
InChIInChI=1S/C28H23FN4O2/c29-22-13-11-20(12-14-22)25-26(24-15-16-30-28(31-24)35-23-9-5-2-6-10-23)33-27(32-25)21(18-34)17-19-7-3-1-4-8-19/h1-16,21,34H,17-18H2,(H,32,33)/t21-/m1/s1
InChIKeyRFODFUAHLOFCKE-OAQYLSRUSA-N
MW466.52 g/mol
LogP5.78
Rot. Bonds8

About (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol

(2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol (PubChem CID 54264125) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol
PubChem CID54264125
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Name(2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol
SMILESOC[C@@H](Cc1ccccc1)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)[nH]1
InChIInChI=1S/C28H23FN4O2/c29-22-13-11-20(12-14-22)25-26(24-15-16-30-28(31-24)35-23-9-5-2-6-10-23)33-27(32-25)21(18-34)17-19-7-3-1-4-8-19/h1-16,21,34H,17-18H2,(H,32,33)/t21-/m1/s1
InChIKeyRFODFUAHLOFCKE-OAQYLSRUSA-N
XLogP5.78
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol (CID 54264125) is (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol is OC[C@@H](Cc1ccccc1)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)[nH]1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol?
The InChIKey is RFODFUAHLOFCKE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H23FN4O2/c29-22-13-11-20(12-14-22)25-26(24-15-16-30-28(31-24)35-23-9-5-2-6-10-23)33-27(32-25)21(18-34)17-19-7-3-1-4-8-19/h1-16,21,34H,17-18H2,(H,32,33)/t21-/m1/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol?
(2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol has a molecular weight of 466.52 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-3-phenylpropan-1-ol is sourced from PubChem (CID 54264125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).