tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate

C20H28F4N2O4S — CID 155699172

IUPACtert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CN(C1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28F4N2O4S/c1-17(2,3)30-16(27)25-18(4,5)12-26(31(6,28)29)19(9-10-19)13-7-8-15(21)14(11-13)20(22,23)24/h7-8,11H,9-10,12H2,1-6H3,(H,25,27)
InChIKeyLVVCDUPPLXOYEM-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.40
Rot. Bonds6

About tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate (PubChem CID 155699172) has the molecular formula C20H28F4N2O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate
PubChem CID155699172
Molecular FormulaC20H28F4N2O4S
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Nametert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate
SMILESCC(C)(CN(C1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28F4N2O4S/c1-17(2,3)30-16(27)25-18(4,5)12-26(31(6,28)29)19(9-10-19)13-7-8-15(21)14(11-13)20(22,23)24/h7-8,11H,9-10,12H2,1-6H3,(H,25,27)
InChIKeyLVVCDUPPLXOYEM-UHFFFAOYSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.40
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-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate (CID 155699172) is tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate is CC(C)(CN(C1(c2ccc(F)c(C(F)(F)F)c2)CC1)S(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate?
The InChIKey is LVVCDUPPLXOYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4N2O4S/c1-17(2,3)30-16(27)25-18(4,5)12-26(31(6,28)29)19(9-10-19)13-7-8-15(21)14(11-13)20(22,23)24/h7-8,11H,9-10,12H2,1-6H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate has a molecular weight of 468.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-methylsulfonylamino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 155699172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).