cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C35H29F6N3O3 — CID 86268487

IUPACcis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4c(F)cc(-c5ccc(C(F)(F)F)cc5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C35H29F6N3O3/c1-19-12-29(38)31(42-16-19)18-47-23-10-11-30-32(15-23)44(33(43-30)24-4-2-3-5-25(24)34(45)46)17-26-27(36)13-21(14-28(26)37)20-6-8-22(9-7-20)35(39,40)41/h6-16,24-25H,2-5,17-18H2,1H3,(H,45,46)/t24-,25+/m0/s1
InChIKeyBCVWBEXDWHVTHJ-LOSJGSFVSA-N
MW653.62 g/mol
LogP8.83
Rot. Bonds8

About cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86268487) has the molecular formula C35H29F6N3O3 and a molecular weight of 653.62 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86268487
Molecular FormulaC35H29F6N3O3
Molecular Weight653.62 g/mol
Exact Mass653.21
IUPAC Namecis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4c(F)cc(-c5ccc(C(F)(F)F)cc5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C35H29F6N3O3/c1-19-12-29(38)31(42-16-19)18-47-23-10-11-30-32(15-23)44(33(43-30)24-4-2-3-5-25(24)34(45)46)17-26-27(36)13-21(14-28(26)37)20-6-8-22(9-7-20)35(39,40)41/h6-16,24-25H,2-5,17-18H2,1H3,(H,45,46)/t24-,25+/m0/s1
InChIKeyBCVWBEXDWHVTHJ-LOSJGSFVSA-N
XLogP8.83
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.62
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 86268487) is cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4c(F)cc(-c5ccc(C(F)(F)F)cc5)cc4F)c3c2)c(F)c1.
What is the InChIKey of cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BCVWBEXDWHVTHJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C35H29F6N3O3/c1-19-12-29(38)31(42-16-19)18-47-23-10-11-30-32(15-23)44(33(43-30)24-4-2-3-5-25(24)34(45)46)17-26-27(36)13-21(14-28(26)37)20-6-8-22(9-7-20)35(39,40)41/h6-16,24-25H,2-5,17-18H2,1H3,(H,45,46)/t24-,25+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 653.62 g/mol, XLogP of 8.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[1-[[2,6-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86268487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).