[[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate

C25H17BrF4N6O4 — CID 87931851

IUPAC[[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate
SMILESNCc1ccc(C(=O)N(c2ccccc2)c2nonc2/C(=N/c2ccc(F)c(Br)c2)NOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H17BrF4N6O4/c26-18-12-16(10-11-19(18)27)32-21(34-39-24(38)25(28,29)30)20-22(35-40-33-20)36(17-4-2-1-3-5-17)23(37)15-8-6-14(13-31)7-9-15/h1-12H,13,31H2,(H,32,34)
InChIKeyCWJHMGRHRUWVBV-UHFFFAOYSA-N
MW621.35 g/mol
LogP5.10
Rot. Bonds6

About [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate

[[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87931851) has the molecular formula C25H17BrF4N6O4 and a molecular weight of 621.35 g/mol. Its IUPAC name is [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate
PubChem CID87931851
Molecular FormulaC25H17BrF4N6O4
Molecular Weight621.35 g/mol
Exact Mass620.04
IUPAC Name[[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate
SMILESNCc1ccc(C(=O)N(c2ccccc2)c2nonc2/C(=N/c2ccc(F)c(Br)c2)NOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H17BrF4N6O4/c26-18-12-16(10-11-19(18)27)32-21(34-39-24(38)25(28,29)30)20-22(35-40-33-20)36(17-4-2-1-3-5-17)23(37)15-8-6-14(13-31)7-9-15/h1-12H,13,31H2,(H,32,34)
InChIKeyCWJHMGRHRUWVBV-UHFFFAOYSA-N
XLogP5.10
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.35
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87931851) is [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate is NCc1ccc(C(=O)N(c2ccccc2)c2nonc2/C(=N/c2ccc(F)c(Br)c2)NOC(=O)C(F)(F)F)cc1.
What is the InChIKey of [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is CWJHMGRHRUWVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrF4N6O4/c26-18-12-16(10-11-19(18)27)32-21(34-39-24(38)25(28,29)30)20-22(35-40-33-20)36(17-4-2-1-3-5-17)23(37)15-8-6-14(13-31)7-9-15/h1-12H,13,31H2,(H,32,34).
What are the key properties of [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate?
[[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 621.35 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[C-[4-(N-[4-(aminomethyl)benzoyl]anilino)-1,2,5-oxadiazol-3-yl]-N-(3-bromo-4-fluorophenyl)carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87931851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).