N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide

C16H19F6N3O2 — CID 108522216

IUPACN'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide
SMILESCCN(CC)CCNC(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F6N3O2/c1-3-25(4-2)6-5-23-13(26)14(27)24-12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9H,3-6H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCLCATAYMXFVMHX-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.12
Rot. Bonds6

About N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide

N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide (PubChem CID 108522216) has the molecular formula C16H19F6N3O2 and a molecular weight of 399.34 g/mol. Its IUPAC name is N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide.

Molecular Properties

Compound NameN'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide
PubChem CID108522216
Molecular FormulaC16H19F6N3O2
Molecular Weight399.34 g/mol
Exact Mass399.14
IUPAC NameN'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide
SMILESCCN(CC)CCNC(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F6N3O2/c1-3-25(4-2)6-5-23-13(26)14(27)24-12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9H,3-6H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyCLCATAYMXFVMHX-UHFFFAOYSA-N
XLogP3.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide
CID 108524560
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
N-[2-(diethylamino)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7541375
N-[2-(diethylamino)ethyl]-N'-[3-(dimethylamino)phenyl]oxamide
CID 108522203
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
N'-[3,5-bis(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523144
N-[2-(diethylamino)ethyl]-N'-(2,4-difluorophenyl)oxamide
CID 7541482
N-[2-(diethylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 78773980
N-[2-(diethylamino)ethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 18577956
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553

Frequently Asked Questions

What is the IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide?
The IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide (CID 108522216) is N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide.
What is the SMILES notation for N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide?
The canonical SMILES for N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide is CCN(CC)CCNC(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide?
The InChIKey is CLCATAYMXFVMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6N3O2/c1-3-25(4-2)6-5-23-13(26)14(27)24-12-8-10(15(17,18)19)7-11(9-12)16(20,21)22/h7-9H,3-6H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide?
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide has a molecular weight of 399.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide is sourced from PubChem (CID 108522216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).