cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C27H26F4N4O4 — CID 90411262

IUPACcis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(COc2cc(F)c3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)n1
InChIInChI=1S/C27H26F4N4O4/c1-34-11-10-17(33-34)15-38-19-12-22(28)24-23(13-19)35(14-16-6-8-18(9-7-16)39-27(29,30)31)25(32-24)20-4-2-3-5-21(20)26(36)37/h6-13,20-21H,2-5,14-15H2,1H3,(H,36,37)/t20-,21+/m0/s1
InChIKeyODOZEKQHLBWMDR-LEWJYISDSA-N
MW546.52 g/mol
LogP5.79
Rot. Bonds8

About cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90411262) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90411262
Molecular FormulaC27H26F4N4O4
Molecular Weight546.52 g/mol
Exact Mass546.19
IUPAC Namecis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(COc2cc(F)c3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)n1
InChIInChI=1S/C27H26F4N4O4/c1-34-11-10-17(33-34)15-38-19-12-22(28)24-23(13-19)35(14-16-6-8-18(9-7-16)39-27(29,30)31)25(32-24)20-4-2-3-5-21(20)26(36)37/h6-13,20-21H,2-5,14-15H2,1H3,(H,36,37)/t20-,21+/m0/s1
InChIKeyODOZEKQHLBWMDR-LEWJYISDSA-N
XLogP5.79
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 86268480
CID 86268480
CID 86268485
CID 86268485
CID 86268487
CID 86268487
CID 90410143
CID 90410143
CID 90410266
CID 90410266
CID 90410429
CID 90410429
CID 90410514
CID 90410514
CID 90410588
CID 90410588
CID 90410999
CID 90410999
CID 90411001
CID 90411001
CID 130177717
CID 130177717
CID 77050673
CID 77050673

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90411262) is cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cn1ccc(COc2cc(F)c3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4)c3c2)n1.
What is the InChIKey of cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ODOZEKQHLBWMDR-LEWJYISDSA-N. The full InChI is InChI=1S/C27H26F4N4O4/c1-34-11-10-17(33-34)15-38-19-12-22(28)24-23(13-19)35(14-16-6-8-18(9-7-16)39-27(29,30)31)25(32-24)20-4-2-3-5-21(20)26(36)37/h6-13,20-21H,2-5,14-15H2,1H3,(H,36,37)/t20-,21+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 546.52 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-fluoro-6-[(1-methylpyrazol-3-yl)methoxy]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90411262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).