(3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate

C31H32F3N5O4 — CID 118134618

About (3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate

(3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate (PubChem CID 118134618) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is (3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: (3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate
• PubChem CID: 118134618
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: (3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate
• SMILES: O=C(Cc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1)OCC(CO)OCc1ccccc1
• InChI: InChI=1S/C31H32F3N5O4/c32-31(33,34)27-18-36-30(37-27)24-8-11-28(35-17-24)39-14-12-38(13-15-39)25-9-6-22(7-10-25)16-29(41)43-21-26(19-40)42-20-23-4-2-1-3-5-23/h1-11,17-18,26,40H,12-16,19-21H2,(H,36,37)
• InChIKey: MWGOGMFNBIWEIJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
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 (3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate?

The IUPAC name of (3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate (CID 118134618) is (3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate.

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

The canonical SMILES for (3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate is O=C(Cc1ccc(N2CCN(c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)CC2)cc1)OCC(CO)OCc1ccccc1.

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

The InChIKey is MWGOGMFNBIWEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c32-31(33,34)27-18-36-30(37-27)24-8-11-28(35-17-24)39-14-12-38(13-15-39)25-9-6-22(7-10-25)16-29(41)43-21-26(19-40)42-20-23-4-2-1-3-5-23/h1-11,17-18,26,40H,12-16,19-21H2,(H,36,37).

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

(3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate has a molecular weight of 595.62 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-2-phenylmethoxypropyl) 2-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]acetate is sourced from PubChem (CID 118134618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).