tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate

C21H27F4NO3 — CID 142816393

IUPACtert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)CCC2=C(C(F)(F)F)C=CCC=C2)CC1
InChIInChI=1S/C21H27F4NO3/c1-19(2,3)29-18(28)26-13-11-20(22,12-14-26)17(27)10-9-15-7-5-4-6-8-16(15)21(23,24)25/h5-8H,4,9-14H2,1-3H3
InChIKeyIWOMBNNUCRNTTB-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.45
Rot. Bonds4

About tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate (PubChem CID 142816393) has the molecular formula C21H27F4NO3 and a molecular weight of 417.44 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate
PubChem CID142816393
Molecular FormulaC21H27F4NO3
Molecular Weight417.44 g/mol
Exact Mass417.19
IUPAC Nametert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)CCC2=C(C(F)(F)F)C=CCC=C2)CC1
InChIInChI=1S/C21H27F4NO3/c1-19(2,3)29-18(28)26-13-11-20(22,12-14-26)17(27)10-9-15-7-5-4-6-8-16(15)21(23,24)25/h5-8H,4,9-14H2,1-3H3
InChIKeyIWOMBNNUCRNTTB-UHFFFAOYSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate (CID 142816393) is tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C(=O)CCC2=C(C(F)(F)F)C=CCC=C2)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate?
The InChIKey is IWOMBNNUCRNTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4NO3/c1-19(2,3)29-18(28)26-13-11-20(22,12-14-26)17(27)10-9-15-7-5-4-6-8-16(15)21(23,24)25/h5-8H,4,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[3-[2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]propanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142816393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).