cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid

C27H26F5N4O4+ — CID 91809431

IUPACcis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(COc2cc3c(cc2F)[nH]c([C@@H]2CCCC[C@@H]2C(=O)O)[n+]3Cc2ccc(OC(F)(F)F)cc2F)n1
InChIInChI=1S/C27H25F5N4O4/c1-35-9-8-16(34-35)14-39-24-12-23-22(11-21(24)29)33-25(18-4-2-3-5-19(18)26(37)38)36(23)13-15-6-7-17(10-20(15)28)40-27(30,31)32/h6-12,18-19H,2-5,13-14H2,1H3,(H,37,38)/p+1/t18-,19+/m1/s1
InChIKeyVFFWXBZUVYCIKJ-MOPGFXCFSA-O
MW565.52 g/mol
LogP5.35
Rot. Bonds8

About cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 91809431) has the molecular formula C27H26F5N4O4+ and a molecular weight of 565.52 g/mol. Its IUPAC name is cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid
PubChem CID91809431
Molecular FormulaC27H26F5N4O4+
Molecular Weight565.52 g/mol
Exact Mass565.19
IUPAC Namecis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(COc2cc3c(cc2F)[nH]c([C@@H]2CCCC[C@@H]2C(=O)O)[n+]3Cc2ccc(OC(F)(F)F)cc2F)n1
InChIInChI=1S/C27H25F5N4O4/c1-35-9-8-16(34-35)14-39-24-12-23-22(11-21(24)29)33-25(18-4-2-3-5-19(18)26(37)38)36(23)13-15-6-7-17(10-20(15)28)40-27(30,31)32/h6-12,18-19H,2-5,13-14H2,1H3,(H,37,38)/p+1/t18-,19+/m1/s1
InChIKeyVFFWXBZUVYCIKJ-MOPGFXCFSA-O
XLogP5.35
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid (CID 91809431) is cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid is Cn1ccc(COc2cc3c(cc2F)[nH]c([C@@H]2CCCC[C@@H]2C(=O)O)[n+]3Cc2ccc(OC(F)(F)F)cc2F)n1.
What is the InChIKey of cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VFFWXBZUVYCIKJ-MOPGFXCFSA-O. The full InChI is InChI=1S/C27H25F5N4O4/c1-35-9-8-16(34-35)14-39-24-12-23-22(11-21(24)29)33-25(18-4-2-3-5-19(18)26(37)38)36(23)13-15-6-7-17(10-20(15)28)40-27(30,31)32/h6-12,18-19H,2-5,13-14H2,1H3,(H,37,38)/p+1/t18-,19+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 565.52 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[6-fluoro-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-[(1-methylpyrazol-3-yl)methoxy]-1H-benzimidazol-3-ium-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91809431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).