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

C29H27F4N3O4 — CID 86268893

IUPACcis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4F)c3c2)nc1
InChIInChI=1S/C29H27F4N3O4/c1-17-6-8-19(34-14-17)16-39-20-10-11-25-26(13-20)36(27(35-25)22-4-2-3-5-23(22)28(37)38)15-18-7-9-21(12-24(18)30)40-29(31,32)33/h6-14,22-23H,2-5,15-16H2,1H3,(H,37,38)/t22-,23+/m0/s1
InChIKeyVQPDCPFMSUZBHS-XZOQPEGZSA-N
MW557.54 g/mol
LogP6.76
Rot. Bonds8

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

cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86268893) has the molecular formula C29H27F4N3O4 and a molecular weight of 557.54 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86268893
Molecular FormulaC29H27F4N3O4
Molecular Weight557.54 g/mol
Exact Mass557.19
IUPAC Namecis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4F)c3c2)nc1
InChIInChI=1S/C29H27F4N3O4/c1-17-6-8-19(34-14-17)16-39-20-10-11-25-26(13-20)36(27(35-25)22-4-2-3-5-23(22)28(37)38)15-18-7-9-21(12-24(18)30)40-29(31,32)33/h6-14,22-23H,2-5,15-16H2,1H3,(H,37,38)/t22-,23+/m0/s1
InChIKeyVQPDCPFMSUZBHS-XZOQPEGZSA-N
XLogP6.76
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86268893) is cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4F)c3c2)nc1.
What is the InChIKey of cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is VQPDCPFMSUZBHS-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H27F4N3O4/c1-17-6-8-19(34-14-17)16-39-20-10-11-25-26(13-20)36(27(35-25)22-4-2-3-5-23(22)28(37)38)15-18-7-9-21(12-24(18)30)40-29(31,32)33/h6-14,22-23H,2-5,15-16H2,1H3,(H,37,38)/t22-,23+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 557.54 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86268893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).