N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide

C14H10F3N3O4S — CID 139833851

IUPACN'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N3O4S/c15-14(16,17)8-4-9(6-10(5-8)20(23)24)19-13(22)12(21)18-7-11-2-1-3-25-11/h1-6H,7H2,(H,18,21)(H,19,22)
InChIKeyJSONFWRCUVRHBY-UHFFFAOYSA-N
MW373.31 g/mol
LogP2.93
Rot. Bonds4

About N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide

N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide (PubChem CID 139833851) has the molecular formula C14H10F3N3O4S and a molecular weight of 373.31 g/mol. Its IUPAC name is N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
PubChem CID139833851
Molecular FormulaC14H10F3N3O4S
Molecular Weight373.31 g/mol
Exact Mass373.03
IUPAC NameN'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCc1cccs1)C(=O)Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N3O4S/c15-14(16,17)8-4-9(6-10(5-8)20(23)24)19-13(22)12(21)18-7-11-2-1-3-25-11/h1-6H,7H2,(H,18,21)(H,19,22)
InChIKeyJSONFWRCUVRHBY-UHFFFAOYSA-N
XLogP2.93
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3,5-bis(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833843
N'-(3-methoxy-5-nitrophenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 139833853
N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833835
N'-(3,5-dimethylphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 7292734
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
N-(thiophen-2-ylmethyl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
CID 5035064
N-[(5-thiophen-2-ylfuran-2-yl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 121019149
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
2-methoxy-N-[3-nitro-5-(trifluoromethyl)phenyl]acetamide
CID 90020182
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 90583751
N'-[4-[(S)-methylsulfinyl]phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 97257633

Frequently Asked Questions

What is the IUPAC name of N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide (CID 139833851) is N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide is O=C(NCc1cccs1)C(=O)Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide?
The InChIKey is JSONFWRCUVRHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O4S/c15-14(16,17)8-4-9(6-10(5-8)20(23)24)19-13(22)12(21)18-7-11-2-1-3-25-11/h1-6H,7H2,(H,18,21)(H,19,22).
What are the key properties of N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide?
N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide has a molecular weight of 373.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 139833851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).