4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

C29H27F3N6O — CID 130455491

About 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 130455491) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 130455491
• Molecular Formula: C29H27F3N6O
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.22
• IUPAC Name: 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C)cc6)cc45)CC3)[nH]c2C(F)(F)F)cc1
• InChI: InChI=1S/C29H27F3N6O/c1-17-3-5-18(6-4-17)23-15-22-27(35-23)33-16-34-28(22)38-13-11-20(12-14-38)26-36-24(25(37-26)29(30,31)32)19-7-9-21(39-2)10-8-19/h3-10,15-16,20H,11-14H2,1-2H3,(H,36,37)(H,33,34,35)
• InChIKey: FKDJINZPOXICFA-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 130455491) is 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C)cc6)cc45)CC3)[nH]c2C(F)(F)F)cc1.

What is the InChIKey of 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is FKDJINZPOXICFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-17-3-5-18(6-4-17)23-15-22-27(35-23)33-16-34-28(22)38-13-11-20(12-14-38)26-36-24(25(37-26)29(30,31)32)19-7-9-21(39-2)10-8-19/h3-10,15-16,20H,11-14H2,1-2H3,(H,36,37)(H,33,34,35).

What are the key properties of 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 532.57 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 130455491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).