(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid

C20H19FN4O4 — CID 97337600

IUPAC(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid
SMILESCc1ccc(-n2nnc(C(=O)NC[C@@H](Oc3ccc(F)cc3)C(=O)O)c2C)cc1
InChIInChI=1S/C20H19FN4O4/c1-12-3-7-15(8-4-12)25-13(2)18(23-24-25)19(26)22-11-17(20(27)28)29-16-9-5-14(21)6-10-16/h3-10,17H,11H2,1-2H3,(H,22,26)(H,27,28)/t17-/m1/s1
InChIKeyRWTQPCNQCYFFMW-QGZVFWFLSA-N
MW398.39 g/mol
LogP2.29
Rot. Bonds7

About (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid

(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid (PubChem CID 97337600) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid
PubChem CID97337600
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid
SMILESCc1ccc(-n2nnc(C(=O)NC[C@@H](Oc3ccc(F)cc3)C(=O)O)c2C)cc1
InChIInChI=1S/C20H19FN4O4/c1-12-3-7-15(8-4-12)25-13(2)18(23-24-25)19(26)22-11-17(20(27)28)29-16-9-5-14(21)6-10-16/h3-10,17H,11H2,1-2H3,(H,22,26)(H,27,28)/t17-/m1/s1
InChIKeyRWTQPCNQCYFFMW-QGZVFWFLSA-N
XLogP2.29
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 86967190
4-methyl-2-[[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253620
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
5-methyl-N-[2-(methylamino)propyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 120829414
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
5-methyl-N-[2-(methylamino)propyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120831805
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263
N-(4-hydroxy-2-methylpentyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 111448019
2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 120533493
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
1-(4-fluorophenyl)-5-methyl-N-(2-methylsulfanylethyl)triazole-4-carboxamide
CID 86928675

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid (CID 97337600) is (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid is Cc1ccc(-n2nnc(C(=O)NC[C@@H](Oc3ccc(F)cc3)C(=O)O)c2C)cc1.
What is the InChIKey of (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid?
The InChIKey is RWTQPCNQCYFFMW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-12-3-7-15(8-4-12)25-13(2)18(23-24-25)19(26)22-11-17(20(27)28)29-16-9-5-14(21)6-10-16/h3-10,17H,11H2,1-2H3,(H,22,26)(H,27,28)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid?
(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid has a molecular weight of 398.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 97337600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).