tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine

C57H60F2N10O4 — CID 161165259

About tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine

tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (PubChem CID 161165259) has the molecular formula C57H60F2N10O4 and a molecular weight of 987.17 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
• PubChem CID: 161165259
• Molecular Formula: C57H60F2N10O4
• Molecular Weight: 987.17 g/mol
• Exact Mass: 986.48
• IUPAC Name: tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
• SMILES: Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1C.Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C
• InChI: InChI=1S/C31H34FN5O3.C26H26FN5O/c1-20-6-11-25(18-21(20)2)39-29-33-15-12-26(35-29)28-27(22-7-9-23(32)10-8-22)34-19-37(28)24-13-16-36(17-14-24)30(38)40-31(3,4)5;1-17-3-8-22(15-18(17)2)33-26-29-14-11-23(31-26)25-24(19-4-6-20(27)7-5-19)30-16-32(25)21-9-12-28-13-10-21/h6-12,15,18-19,24H,13-14,16-17H2,1-5H3;3-8,11,14-16,21,28H,9-10,12-13H2,1-2H3
• InChIKey: UQLDSRKVSKDOOM-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 147.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.17
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?

The IUPAC name of tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine (CID 161165259) is tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine.

What is the SMILES notation for tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?

The canonical SMILES for tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1C.Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C.

What is the InChIKey of tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?

The InChIKey is UQLDSRKVSKDOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3.C26H26FN5O/c1-20-6-11-25(18-21(20)2)39-29-33-15-12-26(35-29)28-27(22-7-9-23(32)10-8-22)34-19-37(28)24-13-16-36(17-14-24)30(38)40-31(3,4)5;1-17-3-8-22(15-18(17)2)33-26-29-14-11-23(31-26)25-24(19-4-6-20(27)7-5-19)30-16-32(25)21-9-12-28-13-10-21/h6-12,15,18-19,24H,13-14,16-17H2,1-5H3;3-8,11,14-16,21,28H,9-10,12-13H2,1-2H3.

What are the key properties of tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine?

tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine has a molecular weight of 987.17 g/mol, XLogP of 12.61, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine is sourced from PubChem (CID 161165259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).