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

C25H20F4N4O3 — CID 85469072

IUPAC3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C25H20F4N4O3/c1-32-24-16(25(34)35)10-15(11-17(24)30-31-32)19-22(28)20(26)18(21(27)23(19)29)14-4-2-3-13(9-14)12-33-5-7-36-8-6-33/h2-4,9-11H,5-8,12H2,1H3,(H,34,35)
InChIKeyMJNICDWOGCLVSA-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.39
Rot. Bonds5

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

3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 85469072) has the molecular formula C25H20F4N4O3 and a molecular weight of 500.45 g/mol. Its IUPAC name is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
PubChem CID85469072
Molecular FormulaC25H20F4N4O3
Molecular Weight500.45 g/mol
Exact Mass500.15
IUPAC Name3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21
InChIInChI=1S/C25H20F4N4O3/c1-32-24-16(25(34)35)10-15(11-17(24)30-31-32)19-22(28)20(26)18(21(27)23(19)29)14-4-2-3-13(9-14)12-33-5-7-36-8-6-33/h2-4,9-11H,5-8,12H2,1H3,(H,34,35)
InChIKeyMJNICDWOGCLVSA-UHFFFAOYSA-N
XLogP4.39
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 85469072) is 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is Cn1nnc2cc(-c3c(F)c(F)c(-c4cccc(CN5CCOCC5)c4)c(F)c3F)cc(C(=O)O)c21.
What is the InChIKey of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is MJNICDWOGCLVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3/c1-32-24-16(25(34)35)10-15(11-17(24)30-31-32)19-22(28)20(26)18(21(27)23(19)29)14-4-2-3-13(9-14)12-33-5-7-36-8-6-33/h2-4,9-11H,5-8,12H2,1H3,(H,34,35).
What are the key properties of 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 500.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2,3,5,6-tetrafluoro-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85469072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).