1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone

C19H23FN2OS — CID 92559442

IUPAC1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](NCc2ccc(F)cc2)[C@@H]1c1ccc(C)s1
InChIInChI=1S/C19H23FN2OS/c1-13-5-10-18(24-13)19-17(4-3-11-22(19)14(2)23)21-12-15-6-8-16(20)9-7-15/h5-10,17,19,21H,3-4,11-12H2,1-2H3/t17-,19-/m1/s1
InChIKeyYRNDBQNYAACELR-IEBWSBKVSA-N
MW346.47 g/mol
LogP4.04
Rot. Bonds4

About 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone

1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone (PubChem CID 92559442) has the molecular formula C19H23FN2OS and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone
PubChem CID92559442
Molecular FormulaC19H23FN2OS
Molecular Weight346.47 g/mol
Exact Mass346.15
IUPAC Name1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](NCc2ccc(F)cc2)[C@@H]1c1ccc(C)s1
InChIInChI=1S/C19H23FN2OS/c1-13-5-10-18(24-13)19-17(4-3-11-22(19)14(2)23)21-12-15-6-8-16(20)9-7-15/h5-10,17,19,21H,3-4,11-12H2,1-2H3/t17-,19-/m1/s1
InChIKeyYRNDBQNYAACELR-IEBWSBKVSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone (CID 92559442) is 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](NCc2ccc(F)cc2)[C@@H]1c1ccc(C)s1.
What is the InChIKey of 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone?
The InChIKey is YRNDBQNYAACELR-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H23FN2OS/c1-13-5-10-18(24-13)19-17(4-3-11-22(19)14(2)23)21-12-15-6-8-16(20)9-7-15/h5-10,17,19,21H,3-4,11-12H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone?
1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-[(4-fluorophenyl)methylamino]-2-(5-methylthiophen-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92559442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).