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

C35H32F3N3O3 — CID 77050673

IUPACcis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3c2)nc1
InChIInChI=1S/C35H32F3N3O3/c1-22-6-15-27(39-19-22)21-44-28-16-17-31-32(18-28)41(33(40-31)29-4-2-3-5-30(29)34(42)43)20-23-7-9-24(10-8-23)25-11-13-26(14-12-25)35(36,37)38/h6-19,29-30H,2-5,20-21H2,1H3,(H,42,43)/t29-,30+/m1/s1
InChIKeyHFHYJUFFDJGTLK-IHLOFXLRSA-N
MW599.65 g/mol
LogP8.41
Rot. Bonds8

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

cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 77050673) has the molecular formula C35H32F3N3O3 and a molecular weight of 599.65 g/mol. Its IUPAC name is cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID77050673
Molecular FormulaC35H32F3N3O3
Molecular Weight599.65 g/mol
Exact Mass599.24
IUPAC Namecis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3c2)nc1
InChIInChI=1S/C35H32F3N3O3/c1-22-6-15-27(39-19-22)21-44-28-16-17-31-32(18-28)41(33(40-31)29-4-2-3-5-30(29)34(42)43)20-23-7-9-24(10-8-23)25-11-13-26(14-12-25)35(36,37)38/h6-19,29-30H,2-5,20-21H2,1H3,(H,42,43)/t29-,30+/m1/s1
InChIKeyHFHYJUFFDJGTLK-IHLOFXLRSA-N
XLogP8.41
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 77050673) is cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3c2)nc1.
What is the InChIKey of cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HFHYJUFFDJGTLK-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H32F3N3O3/c1-22-6-15-27(39-19-22)21-44-28-16-17-31-32(18-28)41(33(40-31)29-4-2-3-5-30(29)34(42)43)20-23-7-9-24(10-8-23)25-11-13-26(14-12-25)35(36,37)38/h6-19,29-30H,2-5,20-21H2,1H3,(H,42,43)/t29-,30+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 599.65 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 77050673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).