ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate

C23H19FN4O3 — CID 53111407

IUPACethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)nnn3Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H19FN4O3/c1-2-31-23(30)17-4-3-5-19(12-17)25-22(29)16-8-11-21-20(13-16)26-27-28(21)14-15-6-9-18(24)10-7-15/h3-13H,2,14H2,1H3,(H,25,29)
InChIKeyPZLAKCZAOMDHLB-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.05
Rot. Bonds6

About ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate

ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate (PubChem CID 53111407) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate
PubChem CID53111407
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Nameethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)nnn3Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H19FN4O3/c1-2-31-23(30)17-4-3-5-19(12-17)25-22(29)16-8-11-21-20(13-16)26-27-28(21)14-15-6-9-18(24)10-7-15/h3-13H,2,14H2,1H3,(H,25,29)
InChIKeyPZLAKCZAOMDHLB-UHFFFAOYSA-N
XLogP4.05
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718
N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide
CID 53111432
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111252
N-(4-acetamidophenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111510
1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide
CID 53111371
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737
N-(3-chlorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051706
N-(4-acetylphenyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111154
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111501
N-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085132
ethyl 3-[(3-fluoro-4-methoxybenzoyl)amino]benzoate
CID 9228357

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate (CID 53111407) is ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)nnn3Cc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate?
The InChIKey is PZLAKCZAOMDHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-2-31-23(30)17-4-3-5-19(12-17)25-22(29)16-8-11-21-20(13-16)26-27-28(21)14-15-6-9-18(24)10-7-15/h3-13H,2,14H2,1H3,(H,25,29).
What are the key properties of ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate?
ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate has a molecular weight of 418.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 53111407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).