N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C19H16F4N4O2 — CID 170546974

IUPACN'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+]([C@H](CF)Cc2ccccc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N4O2/c20-11-16(9-13-5-2-1-3-6-13)27-12-17(29-26-27)25-18(28)24-15-8-4-7-14(10-15)19(21,22)23/h1-8,10,12,16H,9,11H2,(H-,24,25,26,28)/t16-/m0/s1
InChIKeySGIVZVHUWLPOQV-INIZCTEOSA-N
MW408.36 g/mol
LogP3.19
Rot. Bonds6

About N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546974) has the molecular formula C19H16F4N4O2 and a molecular weight of 408.36 g/mol. Its IUPAC name is N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546974
Molecular FormulaC19H16F4N4O2
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC NameN'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+]([C@H](CF)Cc2ccccc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N4O2/c20-11-16(9-13-5-2-1-3-6-13)27-12-17(29-26-27)25-18(28)24-15-8-4-7-14(10-15)19(21,22)23/h1-8,10,12,16H,9,11H2,(H-,24,25,26,28)/t16-/m0/s1
InChIKeySGIVZVHUWLPOQV-INIZCTEOSA-N
XLogP3.19
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546974) is N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is [O-]/C(=N\c1c[n+]([C@H](CF)Cc2ccccc2)no1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is SGIVZVHUWLPOQV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16F4N4O2/c20-11-16(9-13-5-2-1-3-6-13)27-12-17(29-26-27)25-18(28)24-15-8-4-7-14(10-15)19(21,22)23/h1-8,10,12,16H,9,11H2,(H-,24,25,26,28)/t16-/m0/s1.
What are the key properties of N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 408.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2S)-1-fluoro-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).