3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde

C21H15F3N2O2S — CID 89147877

IUPAC3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde
SMILESC[C@@H](Oc1csc(-n2cnc3ccc(C=O)cc32)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F3N2O2S/c1-13(16-4-2-3-5-17(16)21(22,23)24)28-15-9-20(29-11-15)26-12-25-18-7-6-14(10-27)8-19(18)26/h2-13H,1H3/t13-/m1/s1
InChIKeyRGZULJLLEKHUTO-CYBMUJFWSA-N
MW416.42 g/mol
LogP6.06
Rot. Bonds5

About 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde

3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde (PubChem CID 89147877) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde
PubChem CID89147877
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde
SMILESC[C@@H](Oc1csc(-n2cnc3ccc(C=O)cc32)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F3N2O2S/c1-13(16-4-2-3-5-17(16)21(22,23)24)28-15-9-20(29-11-15)26-12-25-18-7-6-14(10-27)8-19(18)26/h2-13H,1H3/t13-/m1/s1
InChIKeyRGZULJLLEKHUTO-CYBMUJFWSA-N
XLogP6.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloropyrimidin-4-yl)-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
CID 89233165
5-chloro-1-[4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-6-fluorobenzimidazole
CID 70911015
5-(6-methoxybenzimidazol-1-yl)-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 53338692
1-[4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-6-(1,5-dichloropentan-3-yloxy)benzimidazole
CID 89233156
1-[4-[1-(2-chlorophenyl)ethoxy]thiophen-2-yl]-5,6-dimethoxybenzimidazole
CID 141085635
3-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]oxypentane-1,5-diol
CID 71057037
5-(6-piperidin-4-yloxybenzimidazol-1-yl)-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 56657583
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 76582610
5,6-dimethoxy-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]thiophen-2-yl]benzimidazole
CID 141085641
5-[6-(ethenylsulfanylmethyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 143424765
5-[6-(2-amino-2-iminoethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 59821050
5-[6-[(4S)-azepan-4-yl]oxybenzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 59821244

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde?
The IUPAC name of 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde (CID 89147877) is 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde?
The canonical SMILES for 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde is C[C@@H](Oc1csc(-n2cnc3ccc(C=O)cc32)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde?
The InChIKey is RGZULJLLEKHUTO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-13(16-4-2-3-5-17(16)21(22,23)24)28-15-9-20(29-11-15)26-12-25-18-7-6-14(10-27)8-19(18)26/h2-13H,1H3/t13-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde?
3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde has a molecular weight of 416.42 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 89147877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).