(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate

C27H30F3N5O4 — CID 118030396

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate (PubChem CID 118030396) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate
• PubChem CID: 118030396
• Molecular Formula: C27H30F3N5O4
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.22
• IUPAC Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate
• SMILES: CC1(C)OCC(COC(=O)Cc2ccc(N3CCN(c4ccc(-c5ncc(C(F)(F)F)[nH]5)cn4)CC3)cc2)O1
• InChI: InChI=1S/C27H30F3N5O4/c1-26(2)38-17-21(39-26)16-37-24(36)13-18-3-6-20(7-4-18)34-9-11-35(12-10-34)23-8-5-19(14-31-23)25-32-15-22(33-25)27(28,29)30/h3-8,14-15,21H,9-13,16-17H2,1-2H3,(H,32,33)
• InChIKey: PCPBXELQQRMSET-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate?

The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate (CID 118030396) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate.

What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate?

The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate is CC1(C)OCC(COC(=O)Cc2ccc(N3CCN(c4ccc(-c5ncc(C(F)(F)F)[nH]5)cn4)CC3)cc2)O1.

What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate?

The InChIKey is PCPBXELQQRMSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-26(2)38-17-21(39-26)16-37-24(36)13-18-3-6-20(7-4-18)34-9-11-35(12-10-34)23-8-5-19(14-31-23)25-32-15-22(33-25)27(28,29)30/h3-8,14-15,21H,9-13,16-17H2,1-2H3,(H,32,33).

What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate?

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate has a molecular weight of 545.56 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate is sourced from PubChem (CID 118030396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).