2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate

C46H33F6N5O3 — CID 87301706

IUPAC2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate
SMILESO=C(NCCOC(=O)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C46H33F6N5O3/c47-45(48,49)35-13-1-7-29(21-35)25-56-27-39-37(15-5-17-41(39)54-56)31-9-3-11-33(23-31)43(58)53-19-20-60-44(59)34-12-4-10-32(24-34)38-16-6-18-42-40(38)28-57(55-42)26-30-8-2-14-36(22-30)46(50,51)52/h1-18,21-24,27-28H,19-20,25-26H2,(H,53,58)
InChIKeyFNIXBIDBLJZMCK-UHFFFAOYSA-N
MW817.79 g/mol
LogP10.44
Rot. Bonds11

About 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate

2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate (PubChem CID 87301706) has the molecular formula C46H33F6N5O3 and a molecular weight of 817.79 g/mol. Its IUPAC name is 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate.

Molecular Properties

Compound Name2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate
PubChem CID87301706
Molecular FormulaC46H33F6N5O3
Molecular Weight817.79 g/mol
Exact Mass817.25
IUPAC Name2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate
SMILESO=C(NCCOC(=O)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C46H33F6N5O3/c47-45(48,49)35-13-1-7-29(21-35)25-56-27-39-37(15-5-17-41(39)54-56)31-9-3-11-33(23-31)43(58)53-19-20-60-44(59)34-12-4-10-32(24-34)38-16-6-18-42-40(38)28-57(55-42)26-30-8-2-14-36(22-30)46(50,51)52/h1-18,21-24,27-28H,19-20,25-26H2,(H,53,58)
InChIKeyFNIXBIDBLJZMCK-UHFFFAOYSA-N
XLogP10.44
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.79
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate?
The IUPAC name of 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate (CID 87301706) is 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate.
What is the SMILES notation for 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate?
The canonical SMILES for 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate is O=C(NCCOC(=O)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate?
The InChIKey is FNIXBIDBLJZMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33F6N5O3/c47-45(48,49)35-13-1-7-29(21-35)25-56-27-39-37(15-5-17-41(39)54-56)31-9-3-11-33(23-31)43(58)53-19-20-60-44(59)34-12-4-10-32(24-34)38-16-6-18-42-40(38)28-57(55-42)26-30-8-2-14-36(22-30)46(50,51)52/h1-18,21-24,27-28H,19-20,25-26H2,(H,53,58).
What are the key properties of 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate?
2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate has a molecular weight of 817.79 g/mol, XLogP of 10.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoyl]amino]ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoate is sourced from PubChem (CID 87301706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).