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

C25H20F2N2O2S — CID 90298330

IUPAC(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone
SMILESO=C(c1cccc(-c2ccsc2)c1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C25H20F2N2O2S/c26-25(27)11-12-29(24(30)19-6-3-5-18(14-19)20-10-13-32-16-20)15-22(25)31-23-9-8-17-4-1-2-7-21(17)28-23/h1-10,13-14,16,22H,11-12,15H2
InChIKeyQXLBGPDQPLAJOC-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.89
Rot. Bonds4

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

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone (PubChem CID 90298330) has the molecular formula C25H20F2N2O2S and a molecular weight of 450.51 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone.

Molecular Properties

Compound Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone
PubChem CID90298330
Molecular FormulaC25H20F2N2O2S
Molecular Weight450.51 g/mol
Exact Mass450.12
IUPAC Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone
SMILESO=C(c1cccc(-c2ccsc2)c1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C25H20F2N2O2S/c26-25(27)11-12-29(24(30)19-6-3-5-18(14-19)20-10-13-32-16-20)15-22(25)31-23-9-8-17-4-1-2-7-21(17)28-23/h1-10,13-14,16,22H,11-12,15H2
InChIKeyQXLBGPDQPLAJOC-UHFFFAOYSA-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 (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone?
The IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone (CID 90298330) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone.
What is the SMILES notation for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone?
The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone is O=C(c1cccc(-c2ccsc2)c1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1.
What is the InChIKey of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone?
The InChIKey is QXLBGPDQPLAJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O2S/c26-25(27)11-12-29(24(30)19-6-3-5-18(14-19)20-10-13-32-16-20)15-22(25)31-23-9-8-17-4-1-2-7-21(17)28-23/h1-10,13-14,16,22H,11-12,15H2.
What are the key properties of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone?
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-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 (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(3-thiophen-3-ylphenyl)methanone is sourced from PubChem (CID 90298330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).