4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid

C21H21FN4O4 — CID 175198415

IUPAC4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1c(C(=O)NC(C)c2ccc(C(=O)O)cc2)nnn1CCOc1ccc(F)cc1
InChIInChI=1S/C21H21FN4O4/c1-13(15-3-5-16(6-4-15)21(28)29)23-20(27)19-14(2)26(25-24-19)11-12-30-18-9-7-17(22)8-10-18/h3-10,13H,11-12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyFXNFKMCKURSBPI-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.99
Rot. Bonds8

About 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175198415) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID175198415
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1c(C(=O)NC(C)c2ccc(C(=O)O)cc2)nnn1CCOc1ccc(F)cc1
InChIInChI=1S/C21H21FN4O4/c1-13(15-3-5-16(6-4-15)21(28)29)23-20(27)19-14(2)26(25-24-19)11-12-30-18-9-7-17(22)8-10-18/h3-10,13H,11-12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyFXNFKMCKURSBPI-UHFFFAOYSA-N
XLogP2.99
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
N-[1-(4-fluorophenyl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 43033670
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 27261462
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 45184325
1-(4-fluorophenyl)-5-methyl-N-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 27245858
1-(3-fluoro-2-methylphenyl)-N-[1-(4-fluorophenyl)ethyl]-5-methyltriazole-4-carboxamide
CID 53333407
4-[(1S)-1-[[(3R)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 86280673
3-(4-fluorophenoxy)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43060182
1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 82224228
N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide
CID 42482783
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid (CID 175198415) is 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1c(C(=O)NC(C)c2ccc(C(=O)O)cc2)nnn1CCOc1ccc(F)cc1.
What is the InChIKey of 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is FXNFKMCKURSBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-13(15-3-5-16(6-4-15)21(28)29)23-20(27)19-14(2)26(25-24-19)11-12-30-18-9-7-17(22)8-10-18/h3-10,13H,11-12H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 412.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175198415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).