tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate

C20H25F4N3O2 — CID 169245612

IUPACtert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C1CC1)C(c1cccc(C#N)c1F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25F4N3O2/c1-19(2,3)29-18(28)26(4)10-11-27(14-8-9-14)17(20(22,23)24)15-7-5-6-13(12-25)16(15)21/h5-7,14,17H,8-11H2,1-4H3
InChIKeyWCAMYCCIMCWDRH-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate (PubChem CID 169245612) has the molecular formula C20H25F4N3O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate
PubChem CID169245612
Molecular FormulaC20H25F4N3O2
Molecular Weight415.43 g/mol
Exact Mass415.19
IUPAC Nametert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C1CC1)C(c1cccc(C#N)c1F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25F4N3O2/c1-19(2,3)29-18(28)26(4)10-11-27(14-8-9-14)17(20(22,23)24)15-7-5-6-13(12-25)16(15)21/h5-7,14,17H,8-11H2,1-4H3
InChIKeyWCAMYCCIMCWDRH-UHFFFAOYSA-N
XLogP4.63
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate (CID 169245612) is tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate is CN(CCN(C1CC1)C(c1cccc(C#N)c1F)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate?
The InChIKey is WCAMYCCIMCWDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N3O2/c1-19(2,3)29-18(28)26(4)10-11-27(14-8-9-14)17(20(22,23)24)15-7-5-6-13(12-25)16(15)21/h5-7,14,17H,8-11H2,1-4H3.
What are the key properties of tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate has a molecular weight of 415.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(3-cyano-2-fluorophenyl)-2,2,2-trifluoroethyl]-cyclopropylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169245612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).