3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid

C20H19FN6O4 — CID 59526732

IUPAC3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid
SMILESCOc1cccc(NC(=O)N2CC(Cn3nnc(-c4cccc(F)c4)n3)(C(=O)O)C2)c1
InChIInChI=1S/C20H19FN6O4/c1-31-16-7-3-6-15(9-16)22-19(30)26-10-20(11-26,18(28)29)12-27-24-17(23-25-27)13-4-2-5-14(21)8-13/h2-9H,10-12H2,1H3,(H,22,30)(H,28,29)
InChIKeyBPASOYZKAUZPQN-UHFFFAOYSA-N
MW426.41 g/mol
LogP2.11
Rot. Bonds6

About 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid

3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid (PubChem CID 59526732) has the molecular formula C20H19FN6O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid
PubChem CID59526732
Molecular FormulaC20H19FN6O4
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Name3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid
SMILESCOc1cccc(NC(=O)N2CC(Cn3nnc(-c4cccc(F)c4)n3)(C(=O)O)C2)c1
InChIInChI=1S/C20H19FN6O4/c1-31-16-7-3-6-15(9-16)22-19(30)26-10-20(11-26,18(28)29)12-27-24-17(23-25-27)13-4-2-5-14(21)8-13/h2-9H,10-12H2,1H3,(H,22,30)(H,28,29)
InChIKeyBPASOYZKAUZPQN-UHFFFAOYSA-N
XLogP2.11
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 18273197
N-(2,4-dimethoxyphenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 7490967
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 26676812
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 8023934
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1373528
N-(5-fluoro-2-morpholin-4-ylphenyl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
CID 46979968
4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 29340361
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
CID 51883487
N-(3-fluorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3226032
3-ethyl-1-[(3-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145789
N-(5-fluoro-2-methylphenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 18171626
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 17443007

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid (CID 59526732) is 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid is COc1cccc(NC(=O)N2CC(Cn3nnc(-c4cccc(F)c4)n3)(C(=O)O)C2)c1.
What is the InChIKey of 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid?
The InChIKey is BPASOYZKAUZPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O4/c1-31-16-7-3-6-15(9-16)22-19(30)26-10-20(11-26,18(28)29)12-27-24-17(23-25-27)13-4-2-5-14(21)8-13/h2-9H,10-12H2,1H3,(H,22,30)(H,28,29).
What are the key properties of 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid?
3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid has a molecular weight of 426.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]-1-[(3-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59526732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).