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

C26H15ClF4N4O4 — CID 90038962

IUPACmethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4nc(C)no4)ccc23)c(F)c1
InChIInChI=1S/C26H15ClF4N4O4/c1-12-32-23(39-34-12)13-6-9-16-20(11-13)35(24(36)21-17(26(29,30)31)4-3-5-18(21)27)33-22(16)15-8-7-14(10-19(15)28)25(37)38-2/h3-11H,1-2H3
InChIKeyCGLHQRCFVUHUQT-UHFFFAOYSA-N
MW558.88 g/mol
LogP6.35
Rot. Bonds4

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

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate (PubChem CID 90038962) has the molecular formula C26H15ClF4N4O4 and a molecular weight of 558.88 g/mol. Its IUPAC name is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
PubChem CID90038962
Molecular FormulaC26H15ClF4N4O4
Molecular Weight558.88 g/mol
Exact Mass558.07
IUPAC Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4nc(C)no4)ccc23)c(F)c1
InChIInChI=1S/C26H15ClF4N4O4/c1-12-32-23(39-34-12)13-6-9-16-20(11-13)35(24(36)21-17(26(29,30)31)4-3-5-18(21)27)33-22(16)15-8-7-14(10-19(15)28)25(37)38-2/h3-11H,1-2H3
InChIKeyCGLHQRCFVUHUQT-UHFFFAOYSA-N
XLogP6.35
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.88
LogP ≤ 56.35
H-Bond Donors ≤ 50
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-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate (CID 90038962) is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4nc(C)no4)ccc23)c(F)c1.
What is the InChIKey of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The InChIKey is CGLHQRCFVUHUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF4N4O4/c1-12-32-23(39-34-12)13-6-9-16-20(11-13)35(24(36)21-17(26(29,30)31)4-3-5-18(21)27)33-22(16)15-8-7-14(10-19(15)28)25(37)38-2/h3-11H,1-2H3.
What are the key properties of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate has a molecular weight of 558.88 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 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-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90038962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).