N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide

C16H16F6N2O4S — CID 108526948

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
SMILESCCN(C(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16F6N2O4S/c1-2-24(12-3-4-29(27,28)8-12)14(26)13(25)23-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22/h5-7,12H,2-4,8H2,1H3,(H,23,25)
InChIKeyHVQUMGIJGAUZFN-UHFFFAOYSA-N
MW446.37 g/mol
LogP2.70
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide

N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide (PubChem CID 108526948) has the molecular formula C16H16F6N2O4S and a molecular weight of 446.37 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
PubChem CID108526948
Molecular FormulaC16H16F6N2O4S
Molecular Weight446.37 g/mol
Exact Mass446.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
SMILESCCN(C(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H16F6N2O4S/c1-2-24(12-3-4-29(27,28)8-12)14(26)13(25)23-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22/h5-7,12H,2-4,8H2,1H3,(H,23,25)
InChIKeyHVQUMGIJGAUZFN-UHFFFAOYSA-N
XLogP2.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108519884
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-hydroxyethyl)oxamide
CID 108526920
2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003548
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681140
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 78767226
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide (CID 108526948) is N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide is CCN(C(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The InChIKey is HVQUMGIJGAUZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O4S/c1-2-24(12-3-4-29(27,28)8-12)14(26)13(25)23-11-6-9(15(17,18)19)5-10(7-11)16(20,21)22/h5-7,12H,2-4,8H2,1H3,(H,23,25).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide has a molecular weight of 446.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide is sourced from PubChem (CID 108526948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).