[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C28H31F3N4O2 — CID 68986785

IUPAC[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ncn([C@H]2CCCC[C@H]2O)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O2/c29-28(30,31)21-12-10-19(11-13-21)16-22-17-32-14-15-34(22)27(37)25-26(20-6-2-1-3-7-20)35(18-33-25)23-8-4-5-9-24(23)36/h1-3,6-7,10-13,18,22-24,32,36H,4-5,8-9,14-17H2/t22-,23+,24-/m1/s1
InChIKeyXTOJSBLRSZLCFW-TZRRMPRUSA-N
MW512.58 g/mol
LogP4.70
Rot. Bonds5

About [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 68986785) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID68986785
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ncn([C@H]2CCCC[C@H]2O)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N4O2/c29-28(30,31)21-12-10-19(11-13-21)16-22-17-32-14-15-34(22)27(37)25-26(20-6-2-1-3-7-20)35(18-33-25)23-8-4-5-9-24(23)36/h1-3,6-7,10-13,18,22-24,32,36H,4-5,8-9,14-17H2/t22-,23+,24-/m1/s1
InChIKeyXTOJSBLRSZLCFW-TZRRMPRUSA-N
XLogP4.70
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 68986785) is [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ncn([C@H]2CCCC[C@H]2O)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is XTOJSBLRSZLCFW-TZRRMPRUSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c29-28(30,31)21-12-10-19(11-13-21)16-22-17-32-14-15-34(22)27(37)25-26(20-6-2-1-3-7-20)35(18-33-25)23-8-4-5-9-24(23)36/h1-3,6-7,10-13,18,22-24,32,36H,4-5,8-9,14-17H2/t22-,23+,24-/m1/s1.
What are the key properties of [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 512.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68986785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).