5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid

C36H25F3N2O3S — CID 161163688

IUPAC5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H25F3N2O3S/c37-36(38,39)44-30-20-16-25(17-21-30)26-18-22-31(23-19-26)45-33-32(34(42)43)41(24-40-33)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H,(H,42,43)
InChIKeySSGFKDGJTQSERM-UHFFFAOYSA-N
MW622.67 g/mol
LogP9.14
Rot. Bonds9

About 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid

5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid (PubChem CID 161163688) has the molecular formula C36H25F3N2O3S and a molecular weight of 622.67 g/mol. Its IUPAC name is 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
PubChem CID161163688
Molecular FormulaC36H25F3N2O3S
Molecular Weight622.67 g/mol
Exact Mass622.15
IUPAC Name5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H25F3N2O3S/c37-36(38,39)44-30-20-16-25(17-21-30)26-18-22-31(23-19-26)45-33-32(34(42)43)41(24-40-33)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H,(H,42,43)
InChIKeySSGFKDGJTQSERM-UHFFFAOYSA-N
XLogP9.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
CID 161163687
2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate
CID 175062144
2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250214
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
fluoro 2-[4-(trifluoromethoxy)phenyl]sulfanylbenzoate
CID 69186950
5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106510431
3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 53224302
2-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 28875531
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-chloro-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 53224310
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid?
The IUPAC name of 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid (CID 161163688) is 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid is O=C(O)c1c(Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid?
The InChIKey is SSGFKDGJTQSERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F3N2O3S/c37-36(38,39)44-30-20-16-25(17-21-30)26-18-22-31(23-19-26)45-33-32(34(42)43)41(24-40-33)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H,(H,42,43).
What are the key properties of 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid?
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid has a molecular weight of 622.67 g/mol, XLogP of 9.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid is sourced from PubChem (CID 161163688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).