3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid

C20H17F2N3O3S — CID 4798076

IUPAC3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid
SMILESO=C(CSc1ncc(C(=O)O)n1-c1ccc(F)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H17F2N3O3S/c21-14-3-1-13(2-4-14)9-10-23-18(26)12-29-20-24-11-17(19(27)28)25(20)16-7-5-15(22)6-8-16/h1-8,11H,9-10,12H2,(H,23,26)(H,27,28)
InChIKeyACZNDKNYMKQVBO-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.30
Rot. Bonds8

About 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid (PubChem CID 4798076) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid
PubChem CID4798076
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid
SMILESO=C(CSc1ncc(C(=O)O)n1-c1ccc(F)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H17F2N3O3S/c21-14-3-1-13(2-4-14)9-10-23-18(26)12-29-20-24-11-17(19(27)28)25(20)16-7-5-15(22)6-8-16/h1-8,11H,9-10,12H2,(H,23,26)(H,27,28)
InChIKeyACZNDKNYMKQVBO-UHFFFAOYSA-N
XLogP3.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1451170
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4855000
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid
CID 71117327
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18569944
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4124964
2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 71137020
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 40685052
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 17458015
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 5307841

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid (CID 4798076) is 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid is O=C(CSc1ncc(C(=O)O)n1-c1ccc(F)cc1)NCCc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid?
The InChIKey is ACZNDKNYMKQVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c21-14-3-1-13(2-4-14)9-10-23-18(26)12-29-20-24-11-17(19(27)28)25(20)16-7-5-15(22)6-8-16/h1-8,11H,9-10,12H2,(H,23,26)(H,27,28).
What are the key properties of 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 4798076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).