4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one

C15H20F3N2O3+ — CID 7305655

IUPAC4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)C[C@H]([NH+]2CCOCC2)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C15H19F3N2O3/c1-9-7-10(2)19-14(22)13(9)11(21)8-12(15(16,17)18)20-3-5-23-6-4-20/h7,12H,3-6,8H2,1-2H3,(H,19,22)/p+1/t12-/m0/s1
InChIKeyXLCQPLARZZQQJC-LBPRGKRZSA-O
MW333.33 g/mol
LogP0.41
Rot. Bonds4

About 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one

4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one (PubChem CID 7305655) has the molecular formula C15H20F3N2O3+ and a molecular weight of 333.33 g/mol. Its IUPAC name is 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one
PubChem CID7305655
Molecular FormulaC15H20F3N2O3+
Molecular Weight333.33 g/mol
Exact Mass333.14
IUPAC Name4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)C[C@H]([NH+]2CCOCC2)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C15H19F3N2O3/c1-9-7-10(2)19-14(22)13(9)11(21)8-12(15(16,17)18)20-3-5-23-6-4-20/h7,12H,3-6,8H2,1-2H3,(H,19,22)/p+1/t12-/m0/s1
InChIKeyXLCQPLARZZQQJC-LBPRGKRZSA-O
XLogP0.41
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one (CID 7305655) is 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one is Cc1cc(C)c(C(=O)C[C@H]([NH+]2CCOCC2)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one?
The InChIKey is XLCQPLARZZQQJC-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H19F3N2O3/c1-9-7-10(2)19-14(22)13(9)11(21)8-12(15(16,17)18)20-3-5-23-6-4-20/h7,12H,3-6,8H2,1-2H3,(H,19,22)/p+1/t12-/m0/s1.
What are the key properties of 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one?
4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one has a molecular weight of 333.33 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-morpholin-4-ium-4-ylbutanoyl]-1H-pyridin-2-one is sourced from PubChem (CID 7305655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).