[2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone

C27H32FN5O4 — CID 22255361

IUPAC[2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
SMILESCCCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C27H32FN5O4/c1-3-15-35-26-29-12-11-20(30-26)22-21(18-7-9-19(28)10-8-18)31-23(32-22)24-36-16-27(2,17-37-24)25(34)33-13-5-4-6-14-33/h7-12,24H,3-6,13-17H2,1-2H3,(H,31,32)
InChIKeyORFRYDXPTRGQBH-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.53
Rot. Bonds7

About [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone

[2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone (PubChem CID 22255361) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
PubChem CID22255361
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name[2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone
SMILESCCCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C27H32FN5O4/c1-3-15-35-26-29-12-11-20(30-26)22-21(18-7-9-19(28)10-8-18)31-23(32-22)24-36-16-27(2,17-37-24)25(34)33-13-5-4-6-14-33/h7-12,24H,3-6,13-17H2,1-2H3,(H,31,32)
InChIKeyORFRYDXPTRGQBH-UHFFFAOYSA-N
XLogP4.53
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone (CID 22255361) is [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone is CCCOc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone?
The InChIKey is ORFRYDXPTRGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-3-15-35-26-29-12-11-20(30-26)22-21(18-7-9-19(28)10-8-18)31-23(32-22)24-36-16-27(2,17-37-24)25(34)33-13-5-4-6-14-33/h7-12,24H,3-6,13-17H2,1-2H3,(H,31,32).
What are the key properties of [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone?
[2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone has a molecular weight of 509.58 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)-5-(2-propoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 22255361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).