[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone

C25H20F2N2O2S — CID 90284927

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone
SMILESO=C(c1cccc(-c2cccs2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C25H20F2N2O2S/c26-25(27)12-13-29(24(30)19-7-3-6-18(15-19)21-9-4-14-32-21)16-22(25)31-23-11-10-17-5-1-2-8-20(17)28-23/h1-11,14-15,22H,12-13,16H2/t22-/m0/s1
InChIKeyBBKPPURHLPWVNL-QFIPXVFZSA-N
MW450.51 g/mol
LogP5.89
Rot. Bonds4

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone (PubChem CID 90284927) has the molecular formula C25H20F2N2O2S and a molecular weight of 450.51 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone
PubChem CID90284927
Molecular FormulaC25H20F2N2O2S
Molecular Weight450.51 g/mol
Exact Mass450.12
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone
SMILESO=C(c1cccc(-c2cccs2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C25H20F2N2O2S/c26-25(27)12-13-29(24(30)19-7-3-6-18(15-19)21-9-4-14-32-21)16-22(25)31-23-11-10-17-5-1-2-8-20(17)28-23/h1-11,14-15,22H,12-13,16H2/t22-/m0/s1
InChIKeyBBKPPURHLPWVNL-QFIPXVFZSA-N
XLogP5.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone (CID 90284927) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone is O=C(c1cccc(-c2cccs2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone?
The InChIKey is BBKPPURHLPWVNL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20F2N2O2S/c26-25(27)12-13-29(24(30)19-7-3-6-18(15-19)21-9-4-14-32-21)16-22(25)31-23-11-10-17-5-1-2-8-20(17)28-23/h1-11,14-15,22H,12-13,16H2/t22-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone has a molecular weight of 450.51 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 90284927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).