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

C19H18F3N5O2 — CID 175957069

IUPACN'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESNC[C@@H](Cc1ccccc1)[n+]1cc(N=C([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)/t16-/m1/s1
InChIKeyOBPWUZRSYIFTNQ-MRXNPFEDSA-N
MW405.38 g/mol
LogP2.18
Rot. Bonds6

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

N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 175957069) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID175957069
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC NameN'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESNC[C@@H](Cc1ccccc1)[n+]1cc(N=C([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)/t16-/m1/s1
InChIKeyOBPWUZRSYIFTNQ-MRXNPFEDSA-N
XLogP2.18
TPSA103.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N'-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670
1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 175956921
N'-[3-[1-(3,4-dichlorophenyl)propan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547054
N'-[3-[(3-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 176887277
N-[3-methoxy-5-(trifluoromethyl)phenyl]-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 175956926
N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906
N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
CID 7130196
N-(3-chlorophenyl)-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 173258781
N'-[3-(2,3-dihydro-1H-inden-2-yl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547063
N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956923
N'-(3-benzyl-4-chlorooxadiazol-3-ium-5-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956962
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 175957069) is N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is NC[C@@H](Cc1ccccc1)[n+]1cc(N=C([O-])Nc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is OBPWUZRSYIFTNQ-MRXNPFEDSA-N. 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)/t16-/m1/s1.
What are the key properties of N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 405.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2R)-1-amino-3-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 175957069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).