N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C27H27BrF7N7O4 — CID 159551541

IUPACN'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCN1CCN(Cc2ccc(CNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)cc2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H27BrFN7O2.C4F6O2/c1-2-31-9-11-32(12-10-31)15-17-5-3-16(4-6-17)14-26-22-21(29-34-30-22)23(28-33)27-18-7-8-20(25)19(24)13-18;5-3(6,7)1(11)2(12)4(8,9)10/h3-8,13,33H,2,9-12,14-15H2,1H3,(H,26,30)(H,27,28);
InChIKeyMFLLXLNIUZFNBR-UHFFFAOYSA-N
MW726.45 g/mol
LogP5.03
Rot. Bonds9

About N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159551541) has the molecular formula C27H27BrF7N7O4 and a molecular weight of 726.45 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159551541
Molecular FormulaC27H27BrF7N7O4
Molecular Weight726.45 g/mol
Exact Mass725.12
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCCN1CCN(Cc2ccc(CNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)cc2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H27BrFN7O2.C4F6O2/c1-2-31-9-11-32(12-10-31)15-17-5-3-16(4-6-17)14-26-22-21(29-34-30-22)23(28-33)27-18-7-8-20(25)19(24)13-18;5-3(6,7)1(11)2(12)4(8,9)10/h3-8,13,33H,2,9-12,14-15H2,1H3,(H,26,30)(H,27,28);
InChIKeyMFLLXLNIUZFNBR-UHFFFAOYSA-N
XLogP5.03
TPSA136.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.45
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159551541) is N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CCN1CCN(Cc2ccc(CNc3nonc3/C(=N/c3ccc(F)c(Br)c3)NO)cc2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is MFLLXLNIUZFNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN7O2.C4F6O2/c1-2-31-9-11-32(12-10-31)15-17-5-3-16(4-6-17)14-26-22-21(29-34-30-22)23(28-33)27-18-7-8-20(25)19(24)13-18;5-3(6,7)1(11)2(12)4(8,9)10/h3-8,13,33H,2,9-12,14-15H2,1H3,(H,26,30)(H,27,28);.
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 726.45 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159551541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).