[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid

C32H37F3N8O4 — CID 68984954

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ncn([C@@H]2CCCC[C@@]2(O)CCc2nn[nH]n2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C30H36N8O2.C2HF3O2/c39-29(37-18-17-31-20-24(37)19-22-9-3-1-4-10-22)27-28(23-11-5-2-6-12-23)38(21-32-27)25-13-7-8-15-30(25,40)16-14-26-33-35-36-34-26;3-2(4,5)1(6)7/h1-6,9-12,21,24-25,31,40H,7-8,13-20H2,(H,33,34,35,36);(H,6,7)/t24-,25-,30-;/m1./s1
InChIKeyYSRZPZWBFFSPAU-MDHFXPFGSA-N
MW654.69 g/mol
LogP3.83
Rot. Bonds8

About [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid

[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 68984954) has the molecular formula C32H37F3N8O4 and a molecular weight of 654.69 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID68984954
Molecular FormulaC32H37F3N8O4
Molecular Weight654.69 g/mol
Exact Mass654.29
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ncn([C@@H]2CCCC[C@@]2(O)CCc2nn[nH]n2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C30H36N8O2.C2HF3O2/c39-29(37-18-17-31-20-24(37)19-22-9-3-1-4-10-22)27-28(23-11-5-2-6-12-23)38(21-32-27)25-13-7-8-15-30(25,40)16-14-26-33-35-36-34-26;3-2(4,5)1(6)7/h1-6,9-12,21,24-25,31,40H,7-8,13-20H2,(H,33,34,35,36);(H,6,7)/t24-,25-,30-;/m1./s1
InChIKeyYSRZPZWBFFSPAU-MDHFXPFGSA-N
XLogP3.83
TPSA162.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.69
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68989321
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2R)-2-fluorocyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68985061
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68988578
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68988507
[(2S)-1-acetyloxy-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] 2,2,2-trifluoroacetate
CID 69190368
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68991399
4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
CID 68988072
[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 68986785
[1-[(1R,2S)-2-ethyl-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 68990435
[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68988968
2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 69174482
(2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 68990940

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 68984954) is [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ncn([C@@H]2CCCC[C@@]2(O)CCc2nn[nH]n2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YSRZPZWBFFSPAU-MDHFXPFGSA-N. The full InChI is InChI=1S/C30H36N8O2.C2HF3O2/c39-29(37-18-17-31-20-24(37)19-22-9-3-1-4-10-22)27-28(23-11-5-2-6-12-23)38(21-32-27)25-13-7-8-15-30(25,40)16-14-26-33-35-36-34-26;3-2(4,5)1(6)7/h1-6,9-12,21,24-25,31,40H,7-8,13-20H2,(H,33,34,35,36);(H,6,7)/t24-,25-,30-;/m1./s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 654.69 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2R)-2-hydroxy-2-[2-(2H-tetrazol-5-yl)ethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68984954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).