tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate

C19H25F3N4O3 — CID 167856207

IUPACtert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate
SMILESCN(C)CCN(CC(=O)OC(C)(C)C)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C19H25F3N4O3/c1-17(2,3)29-15(27)12-26(11-10-25(4)5)16(28)13-6-8-14(9-7-13)18(23-24-18)19(20,21)22/h6-9H,10-12H2,1-5H3
InChIKeyNZNLAJVIJJOHOI-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.21
Rot. Bonds7

About tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate

tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate (PubChem CID 167856207) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate
PubChem CID167856207
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Nametert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate
SMILESCN(C)CCN(CC(=O)OC(C)(C)C)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C19H25F3N4O3/c1-17(2,3)29-15(27)12-26(11-10-25(4)5)16(28)13-6-8-14(9-7-13)18(23-24-18)19(20,21)22/h6-9H,10-12H2,1-5H3
InChIKeyNZNLAJVIJJOHOI-UHFFFAOYSA-N
XLogP3.21
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 2-[2-(dimethylamino)ethyl-[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetate
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tert-butyl 2-[2-(dimethylamino)ethyl-(2-methylquinoline-4-carbonyl)amino]acetate
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tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
tert-butyl 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetate
CID 60618706
4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate
CID 46218070
N-(1-cyanopropyl)-N-ethyl-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 167764715
tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate
CID 160812112
N-[2-(dimethylamino)ethyl]-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 42770329
4-(3-methyldiazirin-3-yl)-N-[2-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]ethoxy]ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate (CID 167856207) is tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate is CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate?
The InChIKey is NZNLAJVIJJOHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O3/c1-17(2,3)29-15(27)12-26(11-10-25(4)5)16(28)13-6-8-14(9-7-13)18(23-24-18)19(20,21)22/h6-9H,10-12H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate?
tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate has a molecular weight of 414.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate is sourced from PubChem (CID 167856207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).