1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C21H17F3N7O2+ — CID 170547082

IUPAC1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESC[C@H](c1ccc(-c2cncnc2)cc1)[n+]1cc(NC(=O)Nc2cncc(C(F)(F)F)c2)on1
InChIInChI=1S/C21H16F3N7O2/c1-13(14-2-4-15(5-3-14)16-7-26-12-27-8-16)31-11-19(33-30-31)29-20(32)28-18-6-17(9-25-10-18)21(22,23)24/h2-13H,1H3,(H-,28,29,30,32)/p+1/t13-/m1/s1
InChIKeyPLURIPVQHLGNJM-CYBMUJFWSA-O
MW456.41 g/mol
LogP4.09
Rot. Bonds5

About 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170547082) has the molecular formula C21H17F3N7O2+ and a molecular weight of 456.41 g/mol. Its IUPAC name is 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170547082
Molecular FormulaC21H17F3N7O2+
Molecular Weight456.41 g/mol
Exact Mass456.14
IUPAC Name1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESC[C@H](c1ccc(-c2cncnc2)cc1)[n+]1cc(NC(=O)Nc2cncc(C(F)(F)F)c2)on1
InChIInChI=1S/C21H16F3N7O2/c1-13(14-2-4-15(5-3-14)16-7-26-12-27-8-16)31-11-19(33-30-31)29-20(32)28-18-6-17(9-25-10-18)21(22,23)24/h2-13H,1H3,(H-,28,29,30,32)/p+1/t13-/m1/s1
InChIKeyPLURIPVQHLGNJM-CYBMUJFWSA-O
XLogP4.09
TPSA109.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170599961
N'-[3-[1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956923
2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
CID 170943037
1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599930
1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 175956921
1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170546976
1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170547105
4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174184894
N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide
CID 170344952
N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956914
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
1-(2-phenyl-5-propylsulfonylphenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 160698394

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 170547082) is 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is C[C@H](c1ccc(-c2cncnc2)cc1)[n+]1cc(NC(=O)Nc2cncc(C(F)(F)F)c2)on1.
What is the InChIKey of 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is PLURIPVQHLGNJM-CYBMUJFWSA-O. The full InChI is InChI=1S/C21H16F3N7O2/c1-13(14-2-4-15(5-3-14)16-7-26-12-27-8-16)31-11-19(33-30-31)29-20(32)28-18-6-17(9-25-10-18)21(22,23)24/h2-13H,1H3,(H-,28,29,30,32)/p+1/t13-/m1/s1.
What are the key properties of 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 456.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170547082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).