tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide

C20H28F4N2O4S — CID 175258171

IUPACtert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide
SMILESCC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(F)ccc1C(F)(F)F)NC1CCNCC1
InChIInChI=1S/C15H18F4N2O2S.C5H10O2/c16-12-3-4-14(15(17,18)19)11(10-12)2-1-9-24(22,23)21-13-5-7-20-8-6-13;1-5(2,3)7-4-6/h1-4,10,13,20-21H,5-9H2;4H,1-3H3
InChIKeyDZNQBIBZCIDBDN-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide

tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide (PubChem CID 175258171) has the molecular formula C20H28F4N2O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide.

Molecular Properties

Compound Nametert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide
PubChem CID175258171
Molecular FormulaC20H28F4N2O4S
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Nametert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide
SMILESCC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(F)ccc1C(F)(F)F)NC1CCNCC1
InChIInChI=1S/C15H18F4N2O2S.C5H10O2/c16-12-3-4-14(15(17,18)19)11(10-12)2-1-9-24(22,23)21-13-5-7-20-8-6-13;1-5(2,3)7-4-6/h1-4,10,13,20-21H,5-9H2;4H,1-3H3
InChIKeyDZNQBIBZCIDBDN-UHFFFAOYSA-N
XLogP3.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide?
The IUPAC name of tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide (CID 175258171) is tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide.
What is the SMILES notation for tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide?
The canonical SMILES for tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide is CC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(F)ccc1C(F)(F)F)NC1CCNCC1.
What is the InChIKey of tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide?
The InChIKey is DZNQBIBZCIDBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O2S.C5H10O2/c16-12-3-4-14(15(17,18)19)11(10-12)2-1-9-24(22,23)21-13-5-7-20-8-6-13;1-5(2,3)7-4-6/h1-4,10,13,20-21H,5-9H2;4H,1-3H3.
What are the key properties of tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide?
tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide has a molecular weight of 468.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-[5-fluoro-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide is sourced from PubChem (CID 175258171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).