N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide

C28H26F6N2O5S — CID 164614077

IUPACN-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc43)cc2)cc1
InChIInChI=1S/C28H26F6N2O5S/c1-42(39,40)22-9-4-19(5-10-22)16-25(37)35-21-7-2-18(3-8-21)12-13-36-14-15-41-24-11-6-20(17-23(24)36)26(38,27(29,30)31)28(32,33)34/h2-11,17,38H,12-16H2,1H3,(H,35,37)
InChIKeyLBCOINBUSJSPOF-UHFFFAOYSA-N
MW616.58 g/mol
LogP5.03
Rot. Bonds8

About N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide

N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 164614077) has the molecular formula C28H26F6N2O5S and a molecular weight of 616.58 g/mol. Its IUPAC name is N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID164614077
Molecular FormulaC28H26F6N2O5S
Molecular Weight616.58 g/mol
Exact Mass616.15
IUPAC NameN-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc43)cc2)cc1
InChIInChI=1S/C28H26F6N2O5S/c1-42(39,40)22-9-4-19(5-10-22)16-25(37)35-21-7-2-18(3-8-21)12-13-36-14-15-41-24-11-6-20(17-23(24)36)26(38,27(29,30)31)28(32,33)34/h2-11,17,38H,12-16H2,1H3,(H,35,37)
InChIKeyLBCOINBUSJSPOF-UHFFFAOYSA-N
XLogP5.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide (CID 164614077) is N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(C(O)(C(F)(F)F)C(F)(F)F)cc43)cc2)cc1.
What is the InChIKey of N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is LBCOINBUSJSPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O5S/c1-42(39,40)22-9-4-19(5-10-22)16-25(37)35-21-7-2-18(3-8-21)12-13-36-14-15-41-24-11-6-20(17-23(24)36)26(38,27(29,30)31)28(32,33)34/h2-11,17,38H,12-16H2,1H3,(H,35,37).
What are the key properties of N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide?
N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 616.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 164614077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).