(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H26F7N3O6S — CID 123685186

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC(C)(C)C1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C25H26F7N3O6S/c1-13(36)34-22(2,3)20-12-35(42(38,39)15-7-8-17(26)16(11-15)24(27,28)29)18-10-14(6-9-19(18)40-20)33-21(37)41-23(4,5)25(30,31)32/h6-11,20H,12H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyLSYBHBHAIMVDES-UHFFFAOYSA-N
MW629.55 g/mol
LogP5.60
Rot. Bonds6

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123685186) has the molecular formula C25H26F7N3O6S and a molecular weight of 629.55 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID123685186
Molecular FormulaC25H26F7N3O6S
Molecular Weight629.55 g/mol
Exact Mass629.14
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC(C)(C)C1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C25H26F7N3O6S/c1-13(36)34-22(2,3)20-12-35(42(38,39)15-7-8-17(26)16(11-15)24(27,28)29)18-10-14(6-9-19(18)40-20)33-21(37)41-23(4,5)25(30,31)32/h6-11,20H,12H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyLSYBHBHAIMVDES-UHFFFAOYSA-N
XLogP5.60
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123685186) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC(C)(C)C1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is LSYBHBHAIMVDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7N3O6S/c1-13(36)34-22(2,3)20-12-35(42(38,39)15-7-8-17(26)16(11-15)24(27,28)29)18-10-14(6-9-19(18)40-20)33-21(37)41-23(4,5)25(30,31)32/h6-11,20H,12H2,1-5H3,(H,33,37)(H,34,36).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 629.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123685186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).