6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid

C23H18F4N4O2 — CID 85469127

IUPAC6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid
SMILESCN(C)Cc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)nnn4C)c(F)c2F)c1
InChIInChI=1S/C23H18F4N4O2/c1-30(2)10-11-5-4-6-12(7-11)16-18(24)20(26)17(21(27)19(16)25)13-8-14(23(32)33)22-15(9-13)28-29-31(22)3/h4-9H,10H2,1-3H3,(H,32,33)
InChIKeyNCGJADVWXPGHFL-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.62
Rot. Bonds5

About 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid

6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid (PubChem CID 85469127) has the molecular formula C23H18F4N4O2 and a molecular weight of 458.42 g/mol. Its IUPAC name is 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid
PubChem CID85469127
Molecular FormulaC23H18F4N4O2
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid
SMILESCN(C)Cc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)nnn4C)c(F)c2F)c1
InChIInChI=1S/C23H18F4N4O2/c1-30(2)10-11-5-4-6-12(7-11)16-18(24)20(26)17(21(27)19(16)25)13-8-14(23(32)33)22-15(9-13)28-29-31(22)3/h4-9H,10H2,1-3H3,(H,32,33)
InChIKeyNCGJADVWXPGHFL-UHFFFAOYSA-N
XLogP4.62
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid?
The IUPAC name of 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid (CID 85469127) is 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid?
The canonical SMILES for 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid is CN(C)Cc1cccc(-c2c(F)c(F)c(-c3cc(C(=O)O)c4c(c3)nnn4C)c(F)c2F)c1.
What is the InChIKey of 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid?
The InChIKey is NCGJADVWXPGHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2/c1-30(2)10-11-5-4-6-12(7-11)16-18(24)20(26)17(21(27)19(16)25)13-8-14(23(32)33)22-15(9-13)28-29-31(22)3/h4-9H,10H2,1-3H3,(H,32,33).
What are the key properties of 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid?
6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid has a molecular weight of 458.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid is sourced from PubChem (CID 85469127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).