cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C36H32F3N5O6 — CID 86281647

IUPACcis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2ccc(Cn3c([C@H]4CCCC[C@H]4C(=O)O)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H31N5O4.C2HF3O2/c1-21-35-32(38-43-21)24-12-10-22(11-13-24)19-39-31-17-16-26(42-20-25-15-14-23-6-2-5-9-29(23)36-25)18-30(31)37-33(39)27-7-3-4-8-28(27)34(40)41;3-2(4,5)1(6)7/h2,5-6,9-18,27-28H,3-4,7-8,19-20H2,1H3,(H,40,41);(H,6,7)/t27-,28+;/m0./s1
InChIKeyWEECEOGRRXESTA-DUZWKJOOSA-N
MW687.68 g/mol
LogP7.56
Rot. Bonds8

About cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86281647) has the molecular formula C36H32F3N5O6 and a molecular weight of 687.68 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID86281647
Molecular FormulaC36H32F3N5O6
Molecular Weight687.68 g/mol
Exact Mass687.23
IUPAC Namecis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2ccc(Cn3c([C@H]4CCCC[C@H]4C(=O)O)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H31N5O4.C2HF3O2/c1-21-35-32(38-43-21)24-12-10-22(11-13-24)19-39-31-17-16-26(42-20-25-15-14-23-6-2-5-9-29(23)36-25)18-30(31)37-33(39)27-7-3-4-8-28(27)34(40)41;3-2(4,5)1(6)7/h2,5-6,9-18,27-28H,3-4,7-8,19-20H2,1H3,(H,40,41);(H,6,7)/t27-,28+;/m0./s1
InChIKeyWEECEOGRRXESTA-DUZWKJOOSA-N
XLogP7.56
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.68
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86281647) is cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc(-c2ccc(Cn3c([C@H]4CCCC[C@H]4C(=O)O)nc4cc(OCc5ccc6ccccc6n5)ccc43)cc2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WEECEOGRRXESTA-DUZWKJOOSA-N. The full InChI is InChI=1S/C34H31N5O4.C2HF3O2/c1-21-35-32(38-43-21)24-12-10-22(11-13-24)19-39-31-17-16-26(42-20-25-15-14-23-6-2-5-9-29(23)36-25)18-30(31)37-33(39)27-7-3-4-8-28(27)34(40)41;3-2(4,5)1(6)7/h2,5-6,9-18,27-28H,3-4,7-8,19-20H2,1H3,(H,40,41);(H,6,7)/t27-,28+;/m0./s1.
What are the key properties of cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 687.68 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86281647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).