4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine

C60H50F2N10O3 — CID 91531995

IUPAC4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine
SMILESFc1ccc(-c2nc(-c3nc(-c4ccc(F)cc4)c(-c4ccnc(Oc5ccc(-c6ccccc6)cc5)n4)n3C3CCNCC3)n(C3CCNCC3)c2-c2ccnc(Oc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C60H50F2N10O3/c61-43-17-11-41(12-18-43)53-55(51-31-37-65-59(67-51)74-49-21-15-40(16-22-49)39-7-3-1-4-8-39)71(45-27-33-63-34-28-45)57(69-53)58-70-54(42-13-19-44(62)20-14-42)56(72(58)46-29-35-64-36-30-46)52-32-38-66-60(68-52)75-50-25-23-48(24-26-50)73-47-9-5-2-6-10-47/h1-26,31-32,37-38,45-46,63-64H,27-30,33-36H2
InChIKeyNSTWZYFMCKIXMQ-UHFFFAOYSA-N
MW997.12 g/mol
LogP13.17
Rot. Bonds14

About 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine

4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine (PubChem CID 91531995) has the molecular formula C60H50F2N10O3 and a molecular weight of 997.12 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine
PubChem CID91531995
Molecular FormulaC60H50F2N10O3
Molecular Weight997.12 g/mol
Exact Mass996.40
IUPAC Name4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine
SMILESFc1ccc(-c2nc(-c3nc(-c4ccc(F)cc4)c(-c4ccnc(Oc5ccc(-c6ccccc6)cc5)n4)n3C3CCNCC3)n(C3CCNCC3)c2-c2ccnc(Oc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C60H50F2N10O3/c61-43-17-11-41(12-18-43)53-55(51-31-37-65-59(67-51)74-49-21-15-40(16-22-49)39-7-3-1-4-8-39)71(45-27-33-63-34-28-45)57(69-53)58-70-54(42-13-19-44(62)20-14-42)56(72(58)46-29-35-64-36-30-46)52-32-38-66-60(68-52)75-50-25-23-48(24-26-50)73-47-9-5-2-6-10-47/h1-26,31-32,37-38,45-46,63-64H,27-30,33-36H2
InChIKeyNSTWZYFMCKIXMQ-UHFFFAOYSA-N
XLogP13.17
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.12
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine?
The IUPAC name of 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine (CID 91531995) is 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine is Fc1ccc(-c2nc(-c3nc(-c4ccc(F)cc4)c(-c4ccnc(Oc5ccc(-c6ccccc6)cc5)n4)n3C3CCNCC3)n(C3CCNCC3)c2-c2ccnc(Oc3ccc(Oc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine?
The InChIKey is NSTWZYFMCKIXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50F2N10O3/c61-43-17-11-41(12-18-43)53-55(51-31-37-65-59(67-51)74-49-21-15-40(16-22-49)39-7-3-1-4-8-39)71(45-27-33-63-34-28-45)57(69-53)58-70-54(42-13-19-44(62)20-14-42)56(72(58)46-29-35-64-36-30-46)52-32-38-66-60(68-52)75-50-25-23-48(24-26-50)73-47-9-5-2-6-10-47/h1-26,31-32,37-38,45-46,63-64H,27-30,33-36H2.
What are the key properties of 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine?
4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine has a molecular weight of 997.12 g/mol, XLogP of 13.17, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-5-[2-(4-phenoxyphenoxy)pyrimidin-4-yl]-1-piperidin-4-ylimidazol-2-yl]-3-piperidin-4-ylimidazol-4-yl]-2-(4-phenylphenoxy)pyrimidine is sourced from PubChem (CID 91531995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).