2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide

C21H13F5N4O2 — CID 17111190

IUPAC2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c(F)c1F
InChIInChI=1S/C21H13F5N4O2/c1-9-7-13-14(29-30(28-13)11-5-3-10(22)4-6-11)8-12(9)27-21(31)15-16(23)18(25)20(32-2)19(26)17(15)24/h3-8H,1-2H3,(H,27,31)
InChIKeyFHWMYVTVPPHQCZ-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.69
Rot. Bonds4

About 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide

2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide (PubChem CID 17111190) has the molecular formula C21H13F5N4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
PubChem CID17111190
Molecular FormulaC21H13F5N4O2
Molecular Weight448.35 g/mol
Exact Mass448.10
IUPAC Name2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
SMILESCOc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c(F)c1F
InChIInChI=1S/C21H13F5N4O2/c1-9-7-13-14(29-30(28-13)11-5-3-10(22)4-6-11)8-12(9)27-21(31)15-16(23)18(25)20(32-2)19(26)17(15)24/h3-8H,1-2H3,(H,27,31)
InChIKeyFHWMYVTVPPHQCZ-UHFFFAOYSA-N
XLogP4.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17162617
4-tert-butyl-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 15987529
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
4-[(2R)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094050
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3,4-dimethylbenzamide
CID 1316133
3-methoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1204224
N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]formamide
CID 168654618
2-(2,4-dibromo-6-methylphenoxy)-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 17220477
4-ethoxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-3-nitrobenzamide
CID 3493108
4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115316
4-ethyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17018365

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide (CID 17111190) is 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide?
The InChIKey is FHWMYVTVPPHQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N4O2/c1-9-7-13-14(29-30(28-13)11-5-3-10(22)4-6-11)8-12(9)27-21(31)15-16(23)18(25)20(32-2)19(26)17(15)24/h3-8H,1-2H3,(H,27,31).
What are the key properties of 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide?
2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide has a molecular weight of 448.35 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 17111190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).