1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C18H20F3N5O2 — CID 170397540

IUPAC1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(Cc1ccccc1)N/C=C(/NC(=O)Nc1cncc(C(F)(F)F)c1)ON
InChIInChI=1S/C18H20F3N5O2/c1-12(7-13-5-3-2-4-6-13)24-11-16(28-22)26-17(27)25-15-8-14(9-23-10-15)18(19,20)21/h2-6,8-12,24H,7,22H2,1H3,(H2,25,26,27)/b16-11-
InChIKeyYWIFZJKWROOIMX-WJDWOHSUSA-N
MW395.39 g/mol
LogP3.13
Rot. Bonds7

About 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170397540) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170397540
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCC(Cc1ccccc1)N/C=C(/NC(=O)Nc1cncc(C(F)(F)F)c1)ON
InChIInChI=1S/C18H20F3N5O2/c1-12(7-13-5-3-2-4-6-13)24-11-16(28-22)26-17(27)25-15-8-14(9-23-10-15)18(19,20)21/h2-6,8-12,24H,7,22H2,1H3,(H2,25,26,27)/b16-11-
InChIKeyYWIFZJKWROOIMX-WJDWOHSUSA-N
XLogP3.13
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane
CID 170599892
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
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174184894
1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 160698394
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037
2-[[5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
CID 171343423
1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2822471

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 170397540) is 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is CC(Cc1ccccc1)N/C=C(/NC(=O)Nc1cncc(C(F)(F)F)c1)ON.
What is the InChIKey of 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is YWIFZJKWROOIMX-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-12(7-13-5-3-2-4-6-13)24-11-16(28-22)26-17(27)25-15-8-14(9-23-10-15)18(19,20)21/h2-6,8-12,24H,7,22H2,1H3,(H2,25,26,27)/b16-11-.
What are the key properties of 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 395.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170397540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).