N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide

C23H18F2N4O4 — CID 135899102

IUPACN-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
InChIInChI=1S/C23H18F2N4O4/c1-28(12-13-6-8-14(24)9-7-13)22(32)16-10-15(19(30)11-20(16)31)21-26-27-23(33)29(21)18-5-3-2-4-17(18)25/h2-11,30-31H,12H2,1H3,(H,27,33)
InChIKeyLNVFVTSYGPYMRI-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.19
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide

N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide (PubChem CID 135899102) has the molecular formula C23H18F2N4O4 and a molecular weight of 452.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
PubChem CID135899102
Molecular FormulaC23H18F2N4O4
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
InChIInChI=1S/C23H18F2N4O4/c1-28(12-13-6-8-14(24)9-7-13)22(32)16-10-15(19(30)11-20(16)31)21-26-27-23(33)29(21)18-5-3-2-4-17(18)25/h2-11,30-31H,12H2,1H3,(H,27,33)
InChIKeyLNVFVTSYGPYMRI-UHFFFAOYSA-N
XLogP3.19
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide (CID 135899102) is N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide is CN(Cc1ccc(F)cc1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?
The InChIKey is LNVFVTSYGPYMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O4/c1-28(12-13-6-8-14(24)9-7-13)22(32)16-10-15(19(30)11-20(16)31)21-26-27-23(33)29(21)18-5-3-2-4-17(18)25/h2-11,30-31H,12H2,1H3,(H,27,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide?
N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide has a molecular weight of 452.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 135899102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).