N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C68H84F6N10O10 — CID 158222369

IUPACN-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)NCCC[C@@]1(O)CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.CC(=O)NCCC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C32H41N5O3.2C2HF3O2/c2*1-24(38)34-18-10-17-32(40)16-9-8-15-28(32)37-23-35-29(30(37)26-13-6-3-7-14-26)31(39)36-20-19-33-22-27(36)21-25-11-4-2-5-12-25;2*3-2(4,5)1(6)7/h2*2-7,11-14,23,27-28,33,40H,8-10,15-22H2,1H3,(H,34,38);2*(H,6,7)/t27-,28+,32+;27-,28-,32-;;/m11../s1
InChIKeySEUMXCDGIUVNOM-UWOZJUIKSA-N
MW1315.47 g/mol
LogP9.21
Rot. Bonds18

About N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158222369) has the molecular formula C68H84F6N10O10 and a molecular weight of 1315.47 g/mol. Its IUPAC name is N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID158222369
Molecular FormulaC68H84F6N10O10
Molecular Weight1315.47 g/mol
Exact Mass1314.63
IUPAC NameN-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)NCCC[C@@]1(O)CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.CC(=O)NCCC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C32H41N5O3.2C2HF3O2/c2*1-24(38)34-18-10-17-32(40)16-9-8-15-28(32)37-23-35-29(30(37)26-13-6-3-7-14-26)31(39)36-20-19-33-22-27(36)21-25-11-4-2-5-12-25;2*3-2(4,5)1(6)7/h2*2-7,11-14,23,27-28,33,40H,8-10,15-22H2,1H3,(H,34,38);2*(H,6,7)/t27-,28+,32+;27-,28-,32-;;/m11../s1
InChIKeySEUMXCDGIUVNOM-UWOZJUIKSA-N
XLogP9.21
TPSA273.58 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001315.47
LogP ≤ 59.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[(2R)-2-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 57743574
tert-Butyl (3R)-3-benzyl-4-({1-[2-hydroxy-2-(trifluoromethyl)cyclohexyl]-5-phenyl-1H-imidazol-4-yl}carbonyl)piperazine-1-carboxylate
CID 57743577
[(2R)-2-benzylpiperazin-1-yl]-[5-(3-fluorophenyl)-1-[(1S,2R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]imidazol-4-yl]methanone
CID 57743680
tert-Butyl [(1S,2S)-2-(4-{[(2R)-4-benzyl-2-(3,5-difluorobenzyl)piperazin-1-yl]carbonyl}-5-phenyl-1H-imidazol-1-yl)cyclohexyl]carbamate
CID 57743770
tert-butyl (3R)-3-benzyl-4-[5-(3-fluorophenyl)-1-[(1S,2R)-2-hydroxy-2-(methoxymethyl)cyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate
CID 57743790
tert-Butyl (3R)-3-benzyl-4-({5-(3-fluorophenyl)-1-[(1S,2S)-2-hydroxycyclohexyl]-1H-imidazol-4-yl}carbonyl)piperazine-1-carboxylate
CID 57743879
[(2R)-2-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 57744027
[(2R)-2-[2-(2-fluoroanilino)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 57744093
[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[2-hydroxy-2-[6-(trifluoromethyl)piperidin-2-yl]ethyl]piperazin-1-yl]methanone
CID 57744094
[(2R)-2-benzylpiperazin-1-yl]-[5-(3-fluorophenyl)-1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]imidazol-4-yl]methanone
CID 57744196
[2-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 57744333
(2S)-2-[[3-cyclohexyl-2-(2-fluorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxoimidazo[4,5-c]pyridine-6-carbonyl]amino]-3-phenylpropanoic acid
CID 59343672

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 158222369) is N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)NCCC[C@@]1(O)CCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.CC(=O)NCCC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SEUMXCDGIUVNOM-UWOZJUIKSA-N. The full InChI is InChI=1S/2C32H41N5O3.2C2HF3O2/c2*1-24(38)34-18-10-17-32(40)16-9-8-15-28(32)37-23-35-29(30(37)26-13-6-3-7-14-26)31(39)36-20-19-33-22-27(36)21-25-11-4-2-5-12-25;2*3-2(4,5)1(6)7/h2*2-7,11-14,23,27-28,33,40H,8-10,15-22H2,1H3,(H,34,38);2*(H,6,7)/t27-,28+,32+;27-,28-,32-;;/m11../s1.
What are the key properties of N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1315.47 g/mol, XLogP of 9.21, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;N-[3-[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-1-hydroxycyclohexyl]propyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158222369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).