tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate

C18H23F4N3O2S — CID 172563143

IUPACtert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C1CC1)C(CC(F)(F)F)c1scc(C#N)c1F
InChIInChI=1S/C18H23F4N3O2S/c1-17(2,3)27-16(26)24-6-7-25(12-4-5-12)13(8-18(20,21)22)15-14(19)11(9-23)10-28-15/h10,12-13H,4-8H2,1-3H3,(H,24,26)
InChIKeyYOYPZHQODJZPOZ-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.74
Rot. Bonds7

About tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate

tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate (PubChem CID 172563143) has the molecular formula C18H23F4N3O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
PubChem CID172563143
Molecular FormulaC18H23F4N3O2S
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Nametert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C1CC1)C(CC(F)(F)F)c1scc(C#N)c1F
InChIInChI=1S/C18H23F4N3O2S/c1-17(2,3)27-16(26)24-6-7-25(12-4-5-12)13(8-18(20,21)22)15-14(19)11(9-23)10-28-15/h10,12-13H,4-8H2,1-3H3,(H,24,26)
InChIKeyYOYPZHQODJZPOZ-UHFFFAOYSA-N
XLogP4.74
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
CID 169245578
5-[1-[2-Aminoethyl(cyclopropyl)amino]-2,2-difluoropropyl]-4-fluorothiophene-3-carbonitrile
CID 169245604
tert-butyl N-[2-[cyclopropyl-[3,3,3-trifluoro-1-[3-fluoro-4-(2-trimethylsilylethynyl)thiophen-2-yl]propyl]amino]ethyl]carbamate
CID 172563102
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)ethyl]amino]ethyl]carbamate
CID 172563109
tert-butyl N-[2-[cyclopropyl-[1-[3-fluoro-4-[2-tri(propan-2-yl)silylethynyl]thiophen-2-yl]ethyl]amino]ethyl]carbamate
CID 172563112
tert-butyl N-[2-[[1-(4-bromo-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate
CID 172563113
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate
CID 172563122
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
CID 172563140
5-[1-[2-Aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 175947938
2-[1-[2-Aminoethyl(cyclopropyl)amino]ethyl]-4-fluorothiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 176301554
tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)cyclobutyl]-cyclopropylamino]ethyl]carbamate
CID 179064363
tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)cyclobutyl]-propylamino]ethyl]carbamate
CID 179064491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate (CID 172563143) is tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C1CC1)C(CC(F)(F)F)c1scc(C#N)c1F.
What is the InChIKey of tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate?
The InChIKey is YOYPZHQODJZPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4N3O2S/c1-17(2,3)27-16(26)24-6-7-25(12-4-5-12)13(8-18(20,21)22)15-14(19)11(9-23)10-28-15/h10,12-13H,4-8H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate?
tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate has a molecular weight of 421.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(4-cyano-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]-cyclopropylamino]ethyl]carbamate is sourced from PubChem (CID 172563143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).