[6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C19H20ClFN2OS — CID 51038919

IUPAC[6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3ccc(F)cc3Cl)n2)CC1
InChIInChI=1S/C19H20ClFN2OS/c1-13-7-9-23(10-8-13)19(24)17-4-2-3-15(22-17)12-25-18-6-5-14(21)11-16(18)20/h2-6,11,13H,7-10,12H2,1H3
InChIKeyHOBDTJCNQHFUNM-UHFFFAOYSA-N
MW378.90 g/mol
LogP5.04
Rot. Bonds4

About [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 51038919) has the molecular formula C19H20ClFN2OS and a molecular weight of 378.90 g/mol. Its IUPAC name is [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID51038919
Molecular FormulaC19H20ClFN2OS
Molecular Weight378.90 g/mol
Exact Mass378.10
IUPAC Name[6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(CSc3ccc(F)cc3Cl)n2)CC1
InChIInChI=1S/C19H20ClFN2OS/c1-13-7-9-23(10-8-13)19(24)17-4-2-3-15(22-17)12-25-18-6-5-14(21)11-16(18)20/h2-6,11,13H,7-10,12H2,1H3
InChIKeyHOBDTJCNQHFUNM-UHFFFAOYSA-N
XLogP5.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.90
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 51038919) is [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cccc(CSc3ccc(F)cc3Cl)n2)CC1.
What is the InChIKey of [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is HOBDTJCNQHFUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2OS/c1-13-7-9-23(10-8-13)19(24)17-4-2-3-15(22-17)12-25-18-6-5-14(21)11-16(18)20/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 378.90 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-4-fluorophenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 51038919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).