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

C26H23F3N4O3 — CID 166863687

IUPAC2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCc1c(F)c(-c2cc(C(=O)O)c3nn(C)nc3c2)c(F)c(F)c1-c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C26H23F3N4O3/c1-14-20(16-5-3-4-15(10-16)13-33-6-8-36-9-7-33)23(28)24(29)21(22(14)27)17-11-18(26(34)35)25-19(12-17)30-32(2)31-25/h3-5,10-12H,6-9,13H2,1-2H3,(H,34,35)
InChIKeyCYHNTSKTEWGTAP-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.56
Rot. Bonds5

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

2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 166863687) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
PubChem CID166863687
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Name2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCc1c(F)c(-c2cc(C(=O)O)c3nn(C)nc3c2)c(F)c(F)c1-c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C26H23F3N4O3/c1-14-20(16-5-3-4-15(10-16)13-33-6-8-36-9-7-33)23(28)24(29)21(22(14)27)17-11-18(26(34)35)25-19(12-17)30-32(2)31-25/h3-5,10-12H,6-9,13H2,1-2H3,(H,34,35)
InChIKeyCYHNTSKTEWGTAP-UHFFFAOYSA-N
XLogP4.56
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.56
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 2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 166863687) is 2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is Cc1c(F)c(-c2cc(C(=O)O)c3nn(C)nc3c2)c(F)c(F)c1-c1cccc(CN2CCOCC2)c1.
What is the InChIKey of 2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is CYHNTSKTEWGTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-14-20(16-5-3-4-15(10-16)13-33-6-8-36-9-7-33)23(28)24(29)21(22(14)27)17-11-18(26(34)35)25-19(12-17)30-32(2)31-25/h3-5,10-12H,6-9,13H2,1-2H3,(H,34,35).
What are the key properties of 2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 496.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2,3,6-trifluoro-5-methyl-4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 166863687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).