tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

C20H30F3N5O4 — CID 118861363

IUPACtert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESC=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OCC(F)(F)F)nc1N(C)CCN(C)C
InChIInChI=1S/C20H30F3N5O4/c1-8-15(29)24-13-11-14(25-18(30)32-19(2,3)4)17(31-12-20(21,22)23)26-16(13)28(7)10-9-27(5)6/h8,11H,1,9-10,12H2,2-7H3,(H,24,29)(H,25,30)
InChIKeyLMOJJQIFROIIEC-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.49
Rot. Bonds9

About tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (PubChem CID 118861363) has the molecular formula C20H30F3N5O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
PubChem CID118861363
Molecular FormulaC20H30F3N5O4
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Nametert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESC=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OCC(F)(F)F)nc1N(C)CCN(C)C
InChIInChI=1S/C20H30F3N5O4/c1-8-15(29)24-13-11-14(25-18(30)32-19(2,3)4)17(31-12-20(21,22)23)26-16(13)28(7)10-9-27(5)6/h8,11H,1,9-10,12H2,2-7H3,(H,24,29)(H,25,30)
InChIKeyLMOJJQIFROIIEC-UHFFFAOYSA-N
XLogP3.49
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (CID 118861363) is tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is C=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OCC(F)(F)F)nc1N(C)CCN(C)C.
What is the InChIKey of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The InChIKey is LMOJJQIFROIIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O4/c1-8-15(29)24-13-11-14(25-18(30)32-19(2,3)4)17(31-12-20(21,22)23)26-16(13)28(7)10-9-27(5)6/h8,11H,1,9-10,12H2,2-7H3,(H,24,29)(H,25,30).
What are the key properties of tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate has a molecular weight of 461.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 118861363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).