[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone

C29H34F3N5O4 — CID 68985901

About [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone

[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone (PubChem CID 68985901) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone
• PubChem CID: 68985901
• Molecular Formula: C29H34F3N5O4
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.26
• IUPAC Name: [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone
• SMILES: COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2COc2cccc(C(F)(F)F)n2)c1-c1ccccc1
• InChI: InChI=1S/C29H34F3N5O4/c1-40-18-28(39)13-6-5-11-23(28)37-19-34-25(26(37)20-8-3-2-4-9-20)27(38)36-15-14-33-16-21(36)17-41-24-12-7-10-22(35-24)29(30,31)32/h2-4,7-10,12,19,21,23,33,39H,5-6,11,13-18H2,1H3/t21-,23+,28+/m0/s1
• InChIKey: RUBPJDGYZNNRAI-TWLCBMPQSA-N
• XLogP: 3.95
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone?

The IUPAC name of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone (CID 68985901) is [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2COc2cccc(C(F)(F)F)n2)c1-c1ccccc1.

What is the InChIKey of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone?

The InChIKey is RUBPJDGYZNNRAI-TWLCBMPQSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-40-18-28(39)13-6-5-11-23(28)37-19-34-25(26(37)20-8-3-2-4-9-20)27(38)36-15-14-33-16-21(36)17-41-24-12-7-10-22(35-24)29(30,31)32/h2-4,7-10,12,19,21,23,33,39H,5-6,11,13-18H2,1H3/t21-,23+,28+/m0/s1.

What are the key properties of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone?

[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone has a molecular weight of 573.62 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68985901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).