1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C20H20F3N7O3 — CID 170397996

IUPAC1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1noc(C)c1-c1ccc(CN/C=C(/NC(=O)Nc2cncc(C(F)(F)F)c2)ON)nc1
InChIInChI=1S/C20H20F3N7O3/c1-11-18(12(2)33-30-11)13-3-4-15(27-6-13)8-26-10-17(32-24)29-19(31)28-16-5-14(7-25-9-16)20(21,22)23/h3-7,9-10,26H,8,24H2,1-2H3,(H2,28,29,31)/b17-10-
InChIKeyVLJXJOVUDNTUKF-YVLHZVERSA-N
MW463.42 g/mol
LogP3.37
Rot. Bonds7

About 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170397996) has the molecular formula C20H20F3N7O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170397996
Molecular FormulaC20H20F3N7O3
Molecular Weight463.42 g/mol
Exact Mass463.16
IUPAC Name1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1noc(C)c1-c1ccc(CN/C=C(/NC(=O)Nc2cncc(C(F)(F)F)c2)ON)nc1
InChIInChI=1S/C20H20F3N7O3/c1-11-18(12(2)33-30-11)13-3-4-15(27-6-13)8-26-10-17(32-24)29-19(31)28-16-5-14(7-25-9-16)20(21,22)23/h3-7,9-10,26H,8,24H2,1-2H3,(H2,28,29,31)/b17-10-
InChIKeyVLJXJOVUDNTUKF-YVLHZVERSA-N
XLogP3.37
TPSA140.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170397540
N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide
CID 170344952
1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane
CID 170599892
tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 177043693
1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170599961
1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599930
4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174184894
1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(2,2-dimethylpropyl)urea
CID 110669925
1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170547082
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride
CID 44529503
4-(6-methoxy-3-pyridinyl)-3,5-dimethyl-1,2-oxazole
CID 58016433
N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956881

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 170397996) is 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is Cc1noc(C)c1-c1ccc(CN/C=C(/NC(=O)Nc2cncc(C(F)(F)F)c2)ON)nc1.
What is the InChIKey of 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is VLJXJOVUDNTUKF-YVLHZVERSA-N. The full InChI is InChI=1S/C20H20F3N7O3/c1-11-18(12(2)33-30-11)13-3-4-15(27-6-13)8-26-10-17(32-24)29-19(31)28-16-5-14(7-25-9-16)20(21,22)23/h3-7,9-10,26H,8,24H2,1-2H3,(H2,28,29,31)/b17-10-.
What are the key properties of 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 463.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-aminooxy-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170397996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).