N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

C20H14F3N5O3 — CID 143879190

IUPACN-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=c1\ccc(Oc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)nn1/C=C/N=O
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)14-4-1-3-13(11-14)19(29)26-15-5-2-6-16(12-15)31-18-8-7-17(24)28(27-18)10-9-25-30/h1-12,24H,(H,26,29)/b10-9+,24-17+
InChIKeyFIBBSMLRSGZZEM-OLWBIZNASA-N
MW429.36 g/mol
LogP4.62
Rot. Bonds6

About N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 143879190) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID143879190
Molecular FormulaC20H14F3N5O3
Molecular Weight429.36 g/mol
Exact Mass429.10
IUPAC NameN-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=c1\ccc(Oc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)nn1/C=C/N=O
InChIInChI=1S/C20H14F3N5O3/c21-20(22,23)14-4-1-3-13(11-14)19(29)26-15-5-2-6-16(12-15)31-18-8-7-17(24)28(27-18)10-9-25-30/h1-12,24H,(H,26,29)/b10-9+,24-17+
InChIKeyFIBBSMLRSGZZEM-OLWBIZNASA-N
XLogP4.62
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 57386062
N-[3-[2-[[2-(dimethylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 24767995
N-(3-formamidophenyl)-3-(trifluoromethyl)benzamide
CID 86646005
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CID 2359720
3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337430
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
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CID 69057355
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N-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
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N-[3-(naphthalen-1-ylmethoxy)phenyl]-3-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 143879190) is N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is [H]/N=c1\ccc(Oc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)nn1/C=C/N=O.
What is the InChIKey of N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FIBBSMLRSGZZEM-OLWBIZNASA-N. The full InChI is InChI=1S/C20H14F3N5O3/c21-20(22,23)14-4-1-3-13(11-14)19(29)26-15-5-2-6-16(12-15)31-18-8-7-17(24)28(27-18)10-9-25-30/h1-12,24H,(H,26,29)/b10-9+,24-17+.
What are the key properties of N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 429.36 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-imino-1-[(E)-2-nitrosoethenyl]pyridazin-3-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143879190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).