3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

C26H22F4N4O2 — CID 85469071

IUPAC3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C26H22F4N4O2/c1-33-25-17(26(35)36)11-16(12-18(25)31-32-33)20-23(29)21(27)19(22(28)24(20)30)15-7-5-6-14(10-15)13-34-8-3-2-4-9-34/h5-7,10-12H,2-4,8-9,13H2,1H3,(H,35,36)
InChIKeyXMFQYAJQWOLOSK-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.54
Rot. Bonds5

About 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 85469071) has the molecular formula C26H22F4N4O2 and a molecular weight of 498.48 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
PubChem CID85469071
Molecular FormulaC26H22F4N4O2
Molecular Weight498.48 g/mol
Exact Mass498.17
IUPAC Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C26H22F4N4O2/c1-33-25-17(26(35)36)11-16(12-18(25)31-32-33)20-23(29)21(27)19(22(28)24(20)30)15-7-5-6-14(10-15)13-34-8-3-2-4-9-34/h5-7,10-12H,2-4,8-9,13H2,1H3,(H,35,36)
InChIKeyXMFQYAJQWOLOSK-UHFFFAOYSA-N
XLogP5.54
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.54
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 85469071) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is Cn1nnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCCCC5)c4)c(F)c3F)cc(C(=O)O)c21.
What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is XMFQYAJQWOLOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2/c1-33-25-17(26(35)36)11-16(12-18(25)31-32-33)20-23(29)21(27)19(22(28)24(20)30)15-7-5-6-14(10-15)13-34-8-3-2-4-9-34/h5-7,10-12H,2-4,8-9,13H2,1H3,(H,35,36).
What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 498.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85469071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).