4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid

C21H20FN3O3 — CID 175276070

IUPAC4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nc(C)n(-c2ccc(F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20FN3O3/c1-12(15-4-6-16(7-5-15)21(27)28)24-20(26)19-13(2)23-14(3)25(19)18-10-8-17(22)9-11-18/h4-12H,1-3H3,(H,24,26)(H,27,28)/t12-/m0/s1
InChIKeyBQWNCLYQFBMULG-LBPRGKRZSA-N
MW381.41 g/mol
LogP3.82
Rot. Bonds5

About 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175276070) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID175276070
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1nc(C)n(-c2ccc(F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20FN3O3/c1-12(15-4-6-16(7-5-15)21(27)28)24-20(26)19-13(2)23-14(3)25(19)18-10-8-17(22)9-11-18/h4-12H,1-3H3,(H,24,26)(H,27,28)/t12-/m0/s1
InChIKeyBQWNCLYQFBMULG-LBPRGKRZSA-N
XLogP3.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276062
4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276056
4-[1-[[3-[2-(4-chlorophenyl)ethyl]-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276049
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 28636051
2-N,6-N-bis[1-(4-fluorophenyl)ethyl]pyridine-2,6-dicarboxamide
CID 46430353
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 27261462
1-(4-fluorophenyl)-5-methyl-N-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 27245858
4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175198415
4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid
CID 166373079
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid (CID 175276070) is 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1nc(C)n(-c2ccc(F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BQWNCLYQFBMULG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-12(15-4-6-16(7-5-15)21(27)28)24-20(26)19-13(2)23-14(3)25(19)18-10-8-17(22)9-11-18/h4-12H,1-3H3,(H,24,26)(H,27,28)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 381.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-(4-fluorophenyl)-2,5-dimethylimidazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175276070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).