cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C32H28F3N3O4 — CID 90416090

IUPACcis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C32H28F3N3O4/c33-32(34,35)42-29-12-6-2-8-21(29)18-38-28-16-15-23(41-19-22-14-13-20-7-1-5-11-26(20)36-22)17-27(28)37-30(38)24-9-3-4-10-25(24)31(39)40/h1-2,5-8,11-17,24-25H,3-4,9-10,18-19H2,(H,39,40)/t24-,25+/m1/s1
InChIKeyZJIWOTHYEHYSNI-RPBOFIJWSA-N
MW575.59 g/mol
LogP7.47
Rot. Bonds8

About cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90416090) has the molecular formula C32H28F3N3O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90416090
Molecular FormulaC32H28F3N3O4
Molecular Weight575.59 g/mol
Exact Mass575.20
IUPAC Namecis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C32H28F3N3O4/c33-32(34,35)42-29-12-6-2-8-21(29)18-38-28-16-15-23(41-19-22-14-13-20-7-1-5-11-26(20)36-22)17-27(28)37-30(38)24-9-3-4-10-25(24)31(39)40/h1-2,5-8,11-17,24-25H,3-4,9-10,18-19H2,(H,39,40)/t24-,25+/m1/s1
InChIKeyZJIWOTHYEHYSNI-RPBOFIJWSA-N
XLogP7.47
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-({[1-Phenyl-2-(Propan-2-Yl)-1h-Benzimidazol-6-Yl]oxy}methyl)quinoline
CID 72193890
3-[[6-(2,6-Dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
CID 137552745
3-[[6-(2,5-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115277
3-[[6-[(5,6-Dimethyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 46908814
3-[[6-(3,5-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661534
3-[[6-(5-Fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661602
3-[[6-(2,4-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662059
3-[[6-(4-Fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662065
2,2-Dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid
CID 86281392
(1S,2R)-2-{1-(4-bromo-2-fluorobenzyl)-6-[(5-methylpyridin-2-yl)methoxy]-1H-benzimidazol-2-yl}cyclohexanecarboxylic acid
CID 86268480
(1R,2S)-2-[6-[(3-fluoro-5-methylpyridin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 86268485
racemic cis-2-(1-((3,5-difluoro-4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)methyl)-6-((3-fluoro-5-methylpyridin-2-yl)methoxy)-1H-benzo[d]imidazol-2-yl)cyclohexanecarboxylic acid
CID 86268487

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90416090) is cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZJIWOTHYEHYSNI-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H28F3N3O4/c33-32(34,35)42-29-12-6-2-8-21(29)18-38-28-16-15-23(41-19-22-14-13-20-7-1-5-11-26(20)36-22)17-27(28)37-30(38)24-9-3-4-10-25(24)31(39)40/h1-2,5-8,11-17,24-25H,3-4,9-10,18-19H2,(H,39,40)/t24-,25+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 575.59 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[5-(quinolin-2-ylmethoxy)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90416090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).