(4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone

C19H18Cl3FN2O3S — CID 58211470

IUPAC(4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCC1(F)CCN(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C19H18Cl3FN2O3S/c1-19(23)5-7-25(8-6-19)18(26)16-4-2-3-12(24-16)11-29(27,28)17-10-14(21)13(20)9-15(17)22/h2-4,9-10H,5-8,11H2,1H3
InChIKeyQSDMCDKCNOSLQH-UHFFFAOYSA-N
MW479.79 g/mol
LogP4.98
Rot. Bonds4

About (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone

(4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58211470) has the molecular formula C19H18Cl3FN2O3S and a molecular weight of 479.79 g/mol. Its IUPAC name is (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58211470
Molecular FormulaC19H18Cl3FN2O3S
Molecular Weight479.79 g/mol
Exact Mass478.01
IUPAC Name(4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCC1(F)CCN(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C19H18Cl3FN2O3S/c1-19(23)5-7-25(8-6-19)18(26)16-4-2-3-12(24-16)11-29(27,28)17-10-14(21)13(20)9-15(17)22/h2-4,9-10H,5-8,11H2,1H3
InChIKeyQSDMCDKCNOSLQH-UHFFFAOYSA-N
XLogP4.98
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.79
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone (CID 58211470) is (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone is CC1(F)CCN(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)n2)CC1.
What is the InChIKey of (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is QSDMCDKCNOSLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3FN2O3S/c1-19(23)5-7-25(8-6-19)18(26)16-4-2-3-12(24-16)11-29(27,28)17-10-14(21)13(20)9-15(17)22/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
(4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 479.79 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).