methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate

C25H13ClF4N4O5 — CID 90039090

IUPACmethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4n[nH]c(=O)o4)ccc23)c(F)c1
InChIInChI=1S/C25H13ClF4N4O5/c1-38-23(36)12-6-7-13(17(27)9-12)20-14-8-5-11(21-31-32-24(37)39-21)10-18(14)34(33-20)22(35)19-15(25(28,29)30)3-2-4-16(19)26/h2-10H,1H3,(H,32,37)
InChIKeyUJIBLWNYVYNODJ-UHFFFAOYSA-N
MW560.85 g/mol
LogP5.33
Rot. Bonds4

About methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate (PubChem CID 90039090) has the molecular formula C25H13ClF4N4O5 and a molecular weight of 560.85 g/mol. Its IUPAC name is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
PubChem CID90039090
Molecular FormulaC25H13ClF4N4O5
Molecular Weight560.85 g/mol
Exact Mass560.05
IUPAC Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4n[nH]c(=O)o4)ccc23)c(F)c1
InChIInChI=1S/C25H13ClF4N4O5/c1-38-23(36)12-6-7-13(17(27)9-12)20-14-8-5-11(21-31-32-24(37)39-21)10-18(14)34(33-20)22(35)19-15(25(28,29)30)3-2-4-16(19)26/h2-10H,1H3,(H,32,37)
InChIKeyUJIBLWNYVYNODJ-UHFFFAOYSA-N
XLogP5.33
TPSA120.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate (CID 90039090) is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4n[nH]c(=O)o4)ccc23)c(F)c1.
What is the InChIKey of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The InChIKey is UJIBLWNYVYNODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF4N4O5/c1-38-23(36)12-6-7-13(17(27)9-12)20-14-8-5-11(21-31-32-24(37)39-21)10-18(14)34(33-20)22(35)19-15(25(28,29)30)3-2-4-16(19)26/h2-10H,1H3,(H,32,37).
What are the key properties of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate has a molecular weight of 560.85 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90039090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).