(2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

C28H25FN4O5 — CID 174554160

IUPAC(2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OC(C(N)=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
InChIInChI=1S/C28H25FN4O5/c1-28(27(35)38-23(24(30)34)19-5-3-2-4-6-19)15-36-26(37-16-28)25-32-21(17-7-9-20(29)10-8-17)22(33-25)18-11-13-31-14-12-18/h2-14,23,26H,15-16H2,1H3,(H2,30,34)(H,32,33)
InChIKeyJIVLOIBZJSPZSP-UHFFFAOYSA-N
MW516.53 g/mol
LogP4.10
Rot. Bonds7

About (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

(2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 174554160) has the molecular formula C28H25FN4O5 and a molecular weight of 516.53 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
PubChem CID174554160
Molecular FormulaC28H25FN4O5
Molecular Weight516.53 g/mol
Exact Mass516.18
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OC(C(N)=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
InChIInChI=1S/C28H25FN4O5/c1-28(27(35)38-23(24(30)34)19-5-3-2-4-6-19)15-36-26(37-16-28)25-32-21(17-7-9-20(29)10-8-17)22(33-25)18-11-13-31-14-12-18/h2-14,23,26H,15-16H2,1H3,(H2,30,34)(H,32,33)
InChIKeyJIVLOIBZJSPZSP-UHFFFAOYSA-N
XLogP4.10
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate with MolForge

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Related Compounds

[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-pyrrolidin-1-ylmethanone
CID 22255208
N-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanesulfonamide
CID 22255368
3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid
CID 154441980
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanone
CID 22255190
carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
CID 56983305
N-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]cyclohexanecarboxamide
CID 23592261
2,2,2-trifluoro-N-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
CID 22255596
1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea
CID 57251550
3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid
CID 22255258
4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
CID 22254794
(1-carbamoylcyclopropyl) 2-[5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
CID 57060926
carbamoyl 2-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
CID 57038732

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 174554160) is (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is CC1(C(=O)OC(C(N)=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
The InChIKey is JIVLOIBZJSPZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O5/c1-28(27(35)38-23(24(30)34)19-5-3-2-4-6-19)15-36-26(37-16-28)25-32-21(17-7-9-20(29)10-8-17)22(33-25)18-11-13-31-14-12-18/h2-14,23,26H,15-16H2,1H3,(H2,30,34)(H,32,33).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?
(2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 516.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 174554160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).