N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide

C16H19F3N2O3 — CID 100694440

IUPACN-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCOc2ccc(C(F)(F)F)cc21)C(C)C
InChIInChI=1S/C16H19F3N2O3/c1-9(2)14(20-10(3)22)15(23)21-6-7-24-13-5-4-11(8-12(13)21)16(17,18)19/h4-5,8-9,14H,6-7H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyMKTQXHMCMSZORT-CQSZACIVSA-N
MW344.33 g/mol
LogP2.59
Rot. Bonds3

About N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide

N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide (PubChem CID 100694440) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide
PubChem CID100694440
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC NameN-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCOc2ccc(C(F)(F)F)cc21)C(C)C
InChIInChI=1S/C16H19F3N2O3/c1-9(2)14(20-10(3)22)15(23)21-6-7-24-13-5-4-11(8-12(13)21)16(17,18)19/h4-5,8-9,14H,6-7H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyMKTQXHMCMSZORT-CQSZACIVSA-N
XLogP2.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide?
The IUPAC name of N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide (CID 100694440) is N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide is CC(=O)N[C@@H](C(=O)N1CCOc2ccc(C(F)(F)F)cc21)C(C)C.
What is the InChIKey of N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide?
The InChIKey is MKTQXHMCMSZORT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-9(2)14(20-10(3)22)15(23)21-6-7-24-13-5-4-11(8-12(13)21)16(17,18)19/h4-5,8-9,14H,6-7H2,1-3H3,(H,20,22)/t14-/m1/s1.
What are the key properties of N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide?
N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide has a molecular weight of 344.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-1-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-yl]acetamide is sourced from PubChem (CID 100694440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).