[[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

C17H16ClF4N5O4 — CID 87869289

IUPAC[[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCC1CCCO1)C(F)(F)F
InChIInChI=1S/C17H16ClF4N5O4/c18-11-6-9(3-4-12(11)19)24-15(27-30-16(28)17(20,21)22)14-13(25-31-26-14)8-23-7-10-2-1-5-29-10/h3-4,6,10,23H,1-2,5,7-8H2,(H,24,27)
InChIKeyRQXWPHOXDNPEKN-UHFFFAOYSA-N
MW465.79 g/mol
LogP2.82
Rot. Bonds6

About [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

[[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87869289) has the molecular formula C17H16ClF4N5O4 and a molecular weight of 465.79 g/mol. Its IUPAC name is [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
PubChem CID87869289
Molecular FormulaC17H16ClF4N5O4
Molecular Weight465.79 g/mol
Exact Mass465.08
IUPAC Name[[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCC1CCCO1)C(F)(F)F
InChIInChI=1S/C17H16ClF4N5O4/c18-11-6-9(3-4-12(11)19)24-15(27-30-16(28)17(20,21)22)14-13(25-31-26-14)8-23-7-10-2-1-5-29-10/h3-4,6,10,23H,1-2,5,7-8H2,(H,24,27)
InChIKeyRQXWPHOXDNPEKN-UHFFFAOYSA-N
XLogP2.82
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869227
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 4724559
1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
methyl 2-(3-chloro-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 81145280
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809567
1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea
CID 137280188
N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122686765
methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
CID 137359768
N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342234
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
4-[(4-aminocyclohexyl)oxymethyl]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158752739

Frequently Asked Questions

What is the IUPAC name of [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87869289) is [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is O=C(ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCC1CCCO1)C(F)(F)F.
What is the InChIKey of [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is RQXWPHOXDNPEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF4N5O4/c18-11-6-9(3-4-12(11)19)24-15(27-30-16(28)17(20,21)22)14-13(25-31-26-14)8-23-7-10-2-1-5-29-10/h3-4,6,10,23H,1-2,5,7-8H2,(H,24,27).
What are the key properties of [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?
[[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 465.79 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87869289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).