2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid

C78H88F9N15O13 — CID 160964650

About 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid

2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid (PubChem CID 160964650) has the molecular formula C78H88F9N15O13 and a molecular weight of 1614.64 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid
• PubChem CID: 160964650
• Molecular Formula: C78H88F9N15O13
• Molecular Weight: 1614.64 g/mol
• Exact Mass: 1613.65
• IUPAC Name: 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid
• SMILES: CC1(C)OCC(CO)O1.CC1(C)OCC(COC(=O)Cc2ccc(N3CCN(c4ccc(-c5ncc(C(F)(F)F)[nH]5)cn4)CC3)cc2)O1.O=C(Cc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1)OCC(O)CO.O=C(O)Cc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1
• InChI: InChI=1S/C27H30F3N5O4.C24H26F3N5O4.C21H20F3N5O2.C6H12O3/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;25-24(26,27)20-13-29-23(30-20)17-3-6-21(28-12-17)32-9-7-31(8-10-32)18-4-1-16(2-5-18)11-22(35)36-15-19(34)14-33;22-21(23,24)17-13-26-20(27-17)15-3-6-18(25-12-15)29-9-7-28(8-10-29)16-4-1-14(2-5-16)11-19(30)31;1-6(2)8-4-5(3-7)9-6/h3-8,14-15,21H,9-13,16-17H2,1-2H3,(H,32,33);1-6,12-13,19,33-34H,7-11,14-15H2,(H,29,30);1-6,12-13H,7-11H2,(H,26,27)(H,30,31);5,7H,3-4H2,1-2H3
• InChIKey: SXLMYURROMLZDB-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 331.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1614.64
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid?

The IUPAC name of 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid (CID 160964650) is 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid.

What is the SMILES notation for 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid?

The canonical SMILES for 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid is CC1(C)OCC(CO)O1.CC1(C)OCC(COC(=O)Cc2ccc(N3CCN(c4ccc(-c5ncc(C(F)(F)F)[nH]5)cn4)CC3)cc2)O1.O=C(Cc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1)OCC(O)CO.O=C(O)Cc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1.

What is the InChIKey of 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid?

The InChIKey is SXLMYURROMLZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4.C24H26F3N5O4.C21H20F3N5O2.C6H12O3/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;25-24(26,27)20-13-29-23(30-20)17-3-6-21(28-12-17)32-9-7-31(8-10-32)18-4-1-16(2-5-18)11-22(35)36-15-19(34)14-33;22-21(23,24)17-13-26-20(27-17)15-3-6-18(25-12-15)29-9-7-28(8-10-29)16-4-1-14(2-5-16)11-19(30)31;1-6(2)8-4-5(3-7)9-6/h3-8,14-15,21H,9-13,16-17H2,1-2H3,(H,32,33);1-6,12-13,19,33-34H,7-11,14-15H2,(H,29,30);1-6,12-13H,7-11H2,(H,26,27)(H,30,31);5,7H,3-4H2,1-2H3.

What are the key properties of 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid?

2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid has a molecular weight of 1614.64 g/mol, XLogP of 9.88, 21 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl 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)methanol;(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-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 160964650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).