[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone

C27H33F3N6O3 — CID 68986783

About [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone

[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone (PubChem CID 68986783) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 68986783
• Molecular Formula: C27H33F3N6O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.26
• IUPAC Name: [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone
• SMILES: COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cn2ccc(C(F)(F)F)n2)c1-c1ccccc1
• InChI: InChI=1S/C27H33F3N6O3/c1-39-17-26(38)11-6-5-9-22(26)36-18-32-23(24(36)19-7-3-2-4-8-19)25(37)35-14-12-31-15-20(35)16-34-13-10-21(33-34)27(28,29)30/h2-4,7-8,10,13,18,20,22,31,38H,5-6,9,11-12,14-17H2,1H3/t20-,22+,26+/m0/s1
• InChIKey: RKDZNOXDOMZKFC-UNIVCBNLSA-N
• XLogP: 3.37
• TPSA: 97.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.37
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-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone (CID 68986783) is [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cn2ccc(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-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone?

The InChIKey is RKDZNOXDOMZKFC-UNIVCBNLSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-39-17-26(38)11-6-5-9-22(26)36-18-32-23(24(36)19-7-3-2-4-8-19)25(37)35-14-12-31-15-20(35)16-34-13-10-21(33-34)27(28,29)30/h2-4,7-8,10,13,18,20,22,31,38H,5-6,9,11-12,14-17H2,1H3/t20-,22+,26+/m0/s1.

What are the key properties of [1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone?

[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2S)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 546.59 g/mol, XLogP of 3.37, 7 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-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68986783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).