6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

C17H13F3N2O3S — CID 25345205

IUPAC6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](Sc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13F3N2O3S/c1-9(26-15-5-3-11(7-21-15)17(18,19)20)16(24)10-2-4-13-12(6-10)22-14(23)8-25-13/h2-7,9H,8H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyCPUHULKURFZYEE-SECBINFHSA-N
MW382.36 g/mol
LogP3.79
Rot. Bonds4

About 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 25345205) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID25345205
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H](Sc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13F3N2O3S/c1-9(26-15-5-3-11(7-21-15)17(18,19)20)16(24)10-2-4-13-12(6-10)22-14(23)8-25-13/h2-7,9H,8H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyCPUHULKURFZYEE-SECBINFHSA-N
XLogP3.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 27261162
1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069
6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 55477110
N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 97077817
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 42986681
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
6-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 46593934
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 25345205) is 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is C[C@@H](Sc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CPUHULKURFZYEE-SECBINFHSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-9(26-15-5-3-11(7-21-15)17(18,19)20)16(24)10-2-4-13-12(6-10)22-14(23)8-25-13/h2-7,9H,8H2,1H3,(H,22,23)/t9-/m1/s1.
What are the key properties of 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 382.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25345205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).