4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide

C17H20F6N4O2 — CID 78870930

IUPAC4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F6N4O2/c1-25(2)15(29)27-5-3-26(4-6-27)10-14(28)24-13-8-11(16(18,19)20)7-12(9-13)17(21,22)23/h7-9H,3-6,10H2,1-2H3,(H,24,28)
InChIKeyQEQIWFGUIMANRR-UHFFFAOYSA-N
MW426.36 g/mol
LogP2.96
Rot. Bonds3

About 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide

4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 78870930) has the molecular formula C17H20F6N4O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID78870930
Molecular FormulaC17H20F6N4O2
Molecular Weight426.36 g/mol
Exact Mass426.15
IUPAC Name4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F6N4O2/c1-25(2)15(29)27-5-3-26(4-6-27)10-14(28)24-13-8-11(16(18,19)20)7-12(9-13)17(21,22)23/h7-9H,3-6,10H2,1-2H3,(H,24,28)
InChIKeyQEQIWFGUIMANRR-UHFFFAOYSA-N
XLogP2.96
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801308
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907297
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 37205591
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 55649112
N,N-dimethyl-4-[[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 39948967
4-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 37206607
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 27851906
N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]acetamide
CID 130216413
N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide
CID 141085999
2-[4-[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]azetidin-3-yl]piperazin-1-yl]acetic acid
CID 23140177

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide (CID 78870930) is 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is QEQIWFGUIMANRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N4O2/c1-25(2)15(29)27-5-3-26(4-6-27)10-14(28)24-13-8-11(16(18,19)20)7-12(9-13)17(21,22)23/h7-9H,3-6,10H2,1-2H3,(H,24,28).
What are the key properties of 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 426.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 78870930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).