(3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one

C23H20F5N2O3+ — CID 58403070

IUPAC(3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one
SMILESCc1ccc([C@@H](C)CC(=O)c2cc(-c3ccc(F)cc3F)nc(C(O)C(F)(F)F)c2)c[n+]1O
InChIInChI=1S/C23H20F5N2O3/c1-12(14-4-3-13(2)30(33)11-14)7-21(31)15-8-19(17-6-5-16(24)10-18(17)25)29-20(9-15)22(32)23(26,27)28/h3-6,8-12,22,32-33H,7H2,1-2H3/q+1/t12-,22?/m0/s1
InChIKeyPAELXRYXSWSXJW-BJDAYTSDSA-N
MW467.41 g/mol
LogP4.83
Rot. Bonds6

About (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one

(3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one (PubChem CID 58403070) has the molecular formula C23H20F5N2O3+ and a molecular weight of 467.41 g/mol. Its IUPAC name is (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one
PubChem CID58403070
Molecular FormulaC23H20F5N2O3+
Molecular Weight467.41 g/mol
Exact Mass467.14
IUPAC Name(3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one
SMILESCc1ccc([C@@H](C)CC(=O)c2cc(-c3ccc(F)cc3F)nc(C(O)C(F)(F)F)c2)c[n+]1O
InChIInChI=1S/C23H20F5N2O3/c1-12(14-4-3-13(2)30(33)11-14)7-21(31)15-8-19(17-6-5-16(24)10-18(17)25)29-20(9-15)22(32)23(26,27)28/h3-6,8-12,22,32-33H,7H2,1-2H3/q+1/t12-,22?/m0/s1
InChIKeyPAELXRYXSWSXJW-BJDAYTSDSA-N
XLogP4.83
TPSA74.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one?
The IUPAC name of (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one (CID 58403070) is (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one?
The canonical SMILES for (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one is Cc1ccc([C@@H](C)CC(=O)c2cc(-c3ccc(F)cc3F)nc(C(O)C(F)(F)F)c2)c[n+]1O.
What is the InChIKey of (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one?
The InChIKey is PAELXRYXSWSXJW-BJDAYTSDSA-N. The full InChI is InChI=1S/C23H20F5N2O3/c1-12(14-4-3-13(2)30(33)11-14)7-21(31)15-8-19(17-6-5-16(24)10-18(17)25)29-20(9-15)22(32)23(26,27)28/h3-6,8-12,22,32-33H,7H2,1-2H3/q+1/t12-,22?/m0/s1.
What are the key properties of (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one?
(3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one has a molecular weight of 467.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)butan-1-one is sourced from PubChem (CID 58403070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).