[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate

C21H21FN4O3 — CID 55640929

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H21FN4O3/c1-2-25(12-17-9-6-10-18(22)11-17)20(27)15-29-21(28)19-14-26(24-23-19)13-16-7-4-3-5-8-16/h3-11,14H,2,12-13,15H2,1H3
InChIKeyABOBEZQWLYMBEW-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.67
Rot. Bonds8

About [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate (PubChem CID 55640929) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
PubChem CID55640929
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H21FN4O3/c1-2-25(12-17-9-6-10-18(22)11-17)20(27)15-29-21(28)19-14-26(24-23-19)13-16-7-4-3-5-8-16/h3-11,14H,2,12-13,15H2,1H3
InChIKeyABOBEZQWLYMBEW-UHFFFAOYSA-N
XLogP2.67
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644203
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640676
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824642
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397218
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078876
[2-(4-ethylanilino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640770
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628009
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491494

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate (CID 55640929) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate is CCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The InChIKey is ABOBEZQWLYMBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-2-25(12-17-9-6-10-18(22)11-17)20(27)15-29-21(28)19-14-26(24-23-19)13-16-7-4-3-5-8-16/h3-11,14H,2,12-13,15H2,1H3.
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55640929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).