[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C₂₇H₂₆F₃N₃O₄ — CID 156537011

About [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 156537011) has the molecular formula C₂₇H₂₆F₃N₃O₄ and a molecular weight of 513.52 g/mol. Its IUPAC name is [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 156537011
• Molecular Formula: C₂₇H₂₆F₃N₃O₄
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.19
• IUPAC Name: [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: COc1cc([C@H]2CN(c3ccc(C(F)(F)F)cc3)CCN2C(=O)c2ccc(C3(O)COC3)cc2)ccn1
• InChI: InChI=1S/C27H26F3N3O4/c1-36-24-14-19(10-11-31-24)23-15-32(22-8-6-21(7-9-22)27(28,29)30)12-13-33(23)25(34)18-2-4-20(5-3-18)26(35)16-37-17-26/h2-11,14,23,35H,12-13,15-17H2,1H3/t23-/m1/s1
• InChIKey: CIVDVQNDEKPNFU-HSZRJFAPSA-N
• XLogP: 4.03
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 156537011) is [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1cc([C@H]2CN(c3ccc(C(F)(F)F)cc3)CCN2C(=O)c2ccc(C3(O)COC3)cc2)ccn1.

What is the InChIKey of [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is CIVDVQNDEKPNFU-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-36-24-14-19(10-11-31-24)23-15-32(22-8-6-21(7-9-22)27(28,29)30)12-13-33(23)25(34)18-2-4-20(5-3-18)26(35)16-37-17-26/h2-11,14,23,35H,12-13,15-17H2,1H3/t23-/m1/s1.

What are the key properties of [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 513.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 156537011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156537011 — identifiers, structure, computed properties (public domain)

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