3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide

C29H28ClF3N8O3 — CID 22488872

About 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide

3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide (PubChem CID 22488872) has the molecular formula C29H28ClF3N8O3 and a molecular weight of 629.04 g/mol. Its IUPAC name is 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide
• PubChem CID: 22488872
• Molecular Formula: C29H28ClF3N8O3
• Molecular Weight: 629.04 g/mol
• Exact Mass: 628.19
• IUPAC Name: 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide
• SMILES: COc1ccc(C(C)NC(=O)C2CN(C(=O)Nc3ccccc3)CCN2c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cc1Cl
• InChI: InChI=1S/C29H28ClF3N8O3/c1-18(19-8-9-23(44-2)21(30)14-19)35-26(42)22-16-39(28(43)36-20-6-4-3-5-7-20)12-13-41(22)25-15-24(29(31,32)33)37-27(38-25)40-11-10-34-17-40/h3-11,14-15,17-18,22H,12-13,16H2,1-2H3,(H,35,42)(H,36,43)
• InChIKey: OIFQGVDOTHXQRX-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.04
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide?

The IUPAC name of 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide (CID 22488872) is 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide?

The canonical SMILES for 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide is COc1ccc(C(C)NC(=O)C2CN(C(=O)Nc3ccccc3)CCN2c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cc1Cl.

What is the InChIKey of 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide?

The InChIKey is OIFQGVDOTHXQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N8O3/c1-18(19-8-9-23(44-2)21(30)14-19)35-26(42)22-16-39(28(43)36-20-6-4-3-5-7-20)12-13-41(22)25-15-24(29(31,32)33)37-27(38-25)40-11-10-34-17-40/h3-11,14-15,17-18,22H,12-13,16H2,1-2H3,(H,35,42)(H,36,43).

What are the key properties of 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide?

3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide has a molecular weight of 629.04 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-N-phenylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 22488872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).