3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid

C21H22F3N3O3 — CID 175838655

IUPAC3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CC(CCO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3/c1-13-14(5-9-19(29)30)4-8-18-20(13)25-26-27(18)12-16(10-11-28)15-2-6-17(7-3-15)21(22,23)24/h2-4,6-8,16,28H,5,9-12H2,1H3,(H,29,30)
InChIKeyQJUJXNUGXICRKB-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.94
Rot. Bonds8

About 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid

3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid (PubChem CID 175838655) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid
PubChem CID175838655
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CC(CCO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3/c1-13-14(5-9-19(29)30)4-8-18-20(13)25-26-27(18)12-16(10-11-28)15-2-6-17(7-3-15)21(22,23)24/h2-4,6-8,16,28H,5,9-12H2,1H3,(H,29,30)
InChIKeyQJUJXNUGXICRKB-UHFFFAOYSA-N
XLogP3.94
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid (CID 175838655) is 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid is Cc1c(CCC(=O)O)ccc2c1nnn2CC(CCO)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The InChIKey is QJUJXNUGXICRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-13-14(5-9-19(29)30)4-8-18-20(13)25-26-27(18)12-16(10-11-28)15-2-6-17(7-3-15)21(22,23)24/h2-4,6-8,16,28H,5,9-12H2,1H3,(H,29,30).
What are the key properties of 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid?
3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid has a molecular weight of 421.42 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]-4-methylbenzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 175838655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).