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

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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).