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

C24H24FN5O — CID 1263671

IUPACN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)cc1
InChIInChI=1S/C24H24FN5O/c1-4-29(5-2)17-10-12-18(13-11-17)30-27-22-14-16(3)21(15-23(22)28-30)26-24(31)19-8-6-7-9-20(19)25/h6-15H,4-5H2,1-3H3,(H,26,31)
InChIKeySKDOEMPHUBSOBS-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.97
Rot. Bonds6

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

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide (PubChem CID 1263671) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
PubChem CID1263671
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)cc1
InChIInChI=1S/C24H24FN5O/c1-4-29(5-2)17-10-12-18(13-11-17)30-27-22-14-16(3)21(15-23(22)28-30)26-24(31)19-8-6-7-9-20(19)25/h6-15H,4-5H2,1-3H3,(H,26,31)
InChIKeySKDOEMPHUBSOBS-UHFFFAOYSA-N
XLogP4.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide (CID 1263671) is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)cc1.
What is the InChIKey of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide?
The InChIKey is SKDOEMPHUBSOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-4-29(5-2)17-10-12-18(13-11-17)30-27-22-14-16(3)21(15-23(22)28-30)26-24(31)19-8-6-7-9-20(19)25/h6-15H,4-5H2,1-3H3,(H,26,31).
What are the key properties of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide?
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide has a molecular weight of 417.49 g/mol, XLogP of 4.97, 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)phenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 1263671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).