N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide

C25H26FN5O — CID 3552988

IUPACN-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)c(C)c1
InChIInChI=1S/C25H26FN5O/c1-5-30(6-2)18-11-12-24(17(4)13-18)31-28-22-14-16(3)21(15-23(22)29-31)27-25(32)19-9-7-8-10-20(19)26/h7-15H,5-6H2,1-4H3,(H,27,32)
InChIKeyIPCCCZVAINSFLE-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.27
Rot. Bonds6

About N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide

N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide (PubChem CID 3552988) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
PubChem CID3552988
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC NameN-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)c(C)c1
InChIInChI=1S/C25H26FN5O/c1-5-30(6-2)18-11-12-24(17(4)13-18)31-28-22-14-16(3)21(15-23(22)29-31)27-25(32)19-9-7-8-10-20(19)26/h7-15H,5-6H2,1-4H3,(H,27,32)
InChIKeyIPCCCZVAINSFLE-UHFFFAOYSA-N
XLogP5.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17316885
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 21167882
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161
2-(2-chlorophenoxy)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17117401
4-[(2R)-butan-2-yl]oxy-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 29094030
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 17319041
2-chloro-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 17316815

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide (CID 3552988) is N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)c(C)c1.
What is the InChIKey of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide?
The InChIKey is IPCCCZVAINSFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-5-30(6-2)18-11-12-24(17(4)13-18)31-28-22-14-16(3)21(15-23(22)29-31)27-25(32)19-9-7-8-10-20(19)26/h7-15H,5-6H2,1-4H3,(H,27,32).
What are the key properties of N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide?
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide has a molecular weight of 431.52 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 3552988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).