1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

C19H19F3N5O2+ — CID 175956921

IUPAC1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNCC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)14-7-4-8-15(10-14)24-18(28)25-17-12-27(26-29-17)16(11-23)9-13-5-2-1-3-6-13/h1-8,10,12,16H,9,11,23H2,(H-,24,25,26,28)/p+1
InChIKeyOBPWUZRSYIFTNQ-UHFFFAOYSA-O
MW406.39 g/mol
LogP3.37
Rot. Bonds6

About 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 175956921) has the molecular formula C19H19F3N5O2+ and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID175956921
Molecular FormulaC19H19F3N5O2+
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNCC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)14-7-4-8-15(10-14)24-18(28)25-17-12-27(26-29-17)16(11-23)9-13-5-2-1-3-6-13/h1-8,10,12,16H,9,11,23H2,(H-,24,25,26,28)/p+1
InChIKeyOBPWUZRSYIFTNQ-UHFFFAOYSA-O
XLogP3.37
TPSA97.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175957069
1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170546976
(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 142087149
1-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599775
1-[3-[(3-fluorophenyl)methyl]oxadiazol-3-ium-5-yl]-3-phenylurea
CID 66576509
[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid
CID 170547047
1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170547105
1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599930
N-(2-hydroxy-3-phenylpropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 90534599
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 175956921) is 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is NCC(Cc1ccccc1)[n+]1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OBPWUZRSYIFTNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18F3N5O2/c20-19(21,22)14-7-4-8-15(10-14)24-18(28)25-17-12-27(26-29-17)16(11-23)9-13-5-2-1-3-6-13/h1-8,10,12,16H,9,11,23H2,(H-,24,25,26,28)/p+1.
What are the key properties of 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 406.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 175956921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).