(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid

C18H16F2N2O2S — CID 68568234

IUPAC(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
SMILESCSC1=N[C@@](C)(c2cccc(F)c2)[C@@H](c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C18H16F2N2O2S/c1-18(12-6-4-8-14(20)10-12)15(11-5-3-7-13(19)9-11)22(17(23)24)16(21-18)25-2/h3-10,15H,1-2H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyUHBAAFKUZVPYLJ-QAPCUYQASA-N
MW362.40 g/mol
LogP4.63
Rot. Bonds2

About (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid

(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid (PubChem CID 68568234) has the molecular formula C18H16F2N2O2S and a molecular weight of 362.40 g/mol. Its IUPAC name is (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
PubChem CID68568234
Molecular FormulaC18H16F2N2O2S
Molecular Weight362.40 g/mol
Exact Mass362.09
IUPAC Name(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid
SMILESCSC1=N[C@@](C)(c2cccc(F)c2)[C@@H](c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C18H16F2N2O2S/c1-18(12-6-4-8-14(20)10-12)15(11-5-3-7-13(19)9-11)22(17(23)24)16(21-18)25-2/h3-10,15H,1-2H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyUHBAAFKUZVPYLJ-QAPCUYQASA-N
XLogP4.63
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid?
The IUPAC name of (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid (CID 68568234) is (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid.
What is the SMILES notation for (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid?
The canonical SMILES for (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid is CSC1=N[C@@](C)(c2cccc(F)c2)[C@@H](c2cccc(F)c2)N1C(=O)O.
What is the InChIKey of (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid?
The InChIKey is UHBAAFKUZVPYLJ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H16F2N2O2S/c1-18(12-6-4-8-14(20)10-12)15(11-5-3-7-13(19)9-11)22(17(23)24)16(21-18)25-2/h3-10,15H,1-2H3,(H,23,24)/t15-,18+/m1/s1.
What are the key properties of (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid?
(4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid has a molecular weight of 362.40 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-bis(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4H-imidazole-3-carboxylic acid is sourced from PubChem (CID 68568234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).