tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate

C18H25F3N2O4S — CID 60602655

IUPACtert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O4S/c1-17(2,3)27-16(24)22-12-13-8-6-7-11-23(13)28(25,26)15-10-5-4-9-14(15)18(19,20)21/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,22,24)
InChIKeyIPXPOMBHJSYBOS-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate (PubChem CID 60602655) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
PubChem CID60602655
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Nametert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O4S/c1-17(2,3)27-16(24)22-12-13-8-6-7-11-23(13)28(25,26)15-10-5-4-9-14(15)18(19,20)21/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,22,24)
InChIKeyIPXPOMBHJSYBOS-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate (CID 60602655) is tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate?
The InChIKey is IPXPOMBHJSYBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-17(2,3)27-16(24)22-12-13-8-6-7-11-23(13)28(25,26)15-10-5-4-9-14(15)18(19,20)21/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate has a molecular weight of 422.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 60602655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).