3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid

C15H22F3N5O4 — CID 66661095

IUPAC3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid
SMILESCN(C)C1(CCNC(=O)OC(c2nccn2C)C(F)(F)F)CN(C(=O)O)C1
InChIInChI=1S/C15H22F3N5O4/c1-21(2)14(8-23(9-14)13(25)26)4-5-20-12(24)27-10(15(16,17)18)11-19-6-7-22(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyWEWFIJAHSSBDBY-UHFFFAOYSA-N
MW393.37 g/mol
LogP1.43
Rot. Bonds6

About 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid

3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid (PubChem CID 66661095) has the molecular formula C15H22F3N5O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid
PubChem CID66661095
Molecular FormulaC15H22F3N5O4
Molecular Weight393.37 g/mol
Exact Mass393.16
IUPAC Name3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid
SMILESCN(C)C1(CCNC(=O)OC(c2nccn2C)C(F)(F)F)CN(C(=O)O)C1
InChIInChI=1S/C15H22F3N5O4/c1-21(2)14(8-23(9-14)13(25)26)4-5-20-12(24)27-10(15(16,17)18)11-19-6-7-22(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyWEWFIJAHSSBDBY-UHFFFAOYSA-N
XLogP1.43
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid with MolForge

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Related Compounds

2,2,2-Trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
CID 136575340
2,2,2-Trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
CID 138009323
Tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate
CID 66660479
2-[3-(Dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride
CID 66660809
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate;hydrochloride
CID 86661340
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate
CID 86661341
2-[3-(dimethylamino)azetidin-3-yl]ethyl N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamate;hydrochloride
CID 141624801
tert-butyl N-[(2R)-1-oxo-1-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propan-2-yl]carbamate
CID 49026287
tert-butyl N-[3-oxo-3-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]amino]propyl]carbamate
CID 49026714
N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide
CID 51084277
1-(2-Methoxyethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457468
1-(3-Morpholin-4-ylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457529

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid (CID 66661095) is 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid is CN(C)C1(CCNC(=O)OC(c2nccn2C)C(F)(F)F)CN(C(=O)O)C1.
What is the InChIKey of 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid?
The InChIKey is WEWFIJAHSSBDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O4/c1-21(2)14(8-23(9-14)13(25)26)4-5-20-12(24)27-10(15(16,17)18)11-19-6-7-22(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,24)(H,25,26).
What are the key properties of 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid?
3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid has a molecular weight of 393.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 66661095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).