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

C16H22F3N2O2+ — CID 7305651

IUPAC4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)C[C@H]([NH+]2CCCCC2)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C16H21F3N2O2/c1-10-8-11(2)20-15(23)14(10)12(22)9-13(16(17,18)19)21-6-4-3-5-7-21/h8,13H,3-7,9H2,1-2H3,(H,20,23)/p+1/t13-/m0/s1
InChIKeyNGHGRHRWBQHPHP-ZDUSSCGKSA-O
MW331.36 g/mol
LogP1.56
Rot. Bonds4

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

4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one (PubChem CID 7305651) has the molecular formula C16H22F3N2O2+ and a molecular weight of 331.36 g/mol. Its IUPAC name is 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one
PubChem CID7305651
Molecular FormulaC16H22F3N2O2+
Molecular Weight331.36 g/mol
Exact Mass331.16
IUPAC Name4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)C[C@H]([NH+]2CCCCC2)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C16H21F3N2O2/c1-10-8-11(2)20-15(23)14(10)12(22)9-13(16(17,18)19)21-6-4-3-5-7-21/h8,13H,3-7,9H2,1-2H3,(H,20,23)/p+1/t13-/m0/s1
InChIKeyNGHGRHRWBQHPHP-ZDUSSCGKSA-O
XLogP1.56
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one (CID 7305651) is 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one is Cc1cc(C)c(C(=O)C[C@H]([NH+]2CCCCC2)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one?
The InChIKey is NGHGRHRWBQHPHP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H21F3N2O2/c1-10-8-11(2)20-15(23)14(10)12(22)9-13(16(17,18)19)21-6-4-3-5-7-21/h8,13H,3-7,9H2,1-2H3,(H,20,23)/p+1/t13-/m0/s1.
What are the key properties of 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one?
4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one has a molecular weight of 331.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[(3S)-4,4,4-trifluoro-3-piperidin-1-ium-1-ylbutanoyl]-1H-pyridin-2-one is sourced from PubChem (CID 7305651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).