methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate

C24H17F3N4O4 — CID 118710475

IUPACmethyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1
InChIInChI=1S/C24H17F3N4O4/c1-35-23(34)15-7-5-14(6-8-15)20-13-31(30-29-20)18-9-10-21(32)19(12-18)22(33)28-17-4-2-3-16(11-17)24(25,26)27/h2-13,32H,1H3,(H,28,33)
InChIKeyBOYNTOSXCWENKC-UHFFFAOYSA-N
MW482.42 g/mol
LogP4.70
Rot. Bonds5

About methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate

methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate (PubChem CID 118710475) has the molecular formula C24H17F3N4O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate
PubChem CID118710475
Molecular FormulaC24H17F3N4O4
Molecular Weight482.42 g/mol
Exact Mass482.12
IUPAC Namemethyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1
InChIInChI=1S/C24H17F3N4O4/c1-35-23(34)15-7-5-14(6-8-15)20-13-31(30-29-20)18-9-10-21(32)19(12-18)22(33)28-17-4-2-3-16(11-17)24(25,26)27/h2-13,32H,1H3,(H,28,33)
InChIKeyBOYNTOSXCWENKC-UHFFFAOYSA-N
XLogP4.70
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate (CID 118710475) is methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate is COC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1.
What is the InChIKey of methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate?
The InChIKey is BOYNTOSXCWENKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O4/c1-35-23(34)15-7-5-14(6-8-15)20-13-31(30-29-20)18-9-10-21(32)19(12-18)22(33)28-17-4-2-3-16(11-17)24(25,26)27/h2-13,32H,1H3,(H,28,33).
What are the key properties of methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate?
methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate has a molecular weight of 482.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-hydroxy-3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]benzoate is sourced from PubChem (CID 118710475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).