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

C26H21F2N3O2 — CID 77107190

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccnc1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C26H21F2N3O2/c27-26(28)13-15-31(17-23(26)33-24-12-11-18-6-1-4-10-22(18)30-24)25(32)21-9-3-2-8-20(21)19-7-5-14-29-16-19/h1-12,14,16,23H,13,15,17H2/t23-/m0/s1
InChIKeyBYVDSKZJGSRAQS-QHCPKHFHSA-N
MW445.47 g/mol
LogP5.23
Rot. Bonds4

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

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone (PubChem CID 77107190) has the molecular formula C26H21F2N3O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone
PubChem CID77107190
Molecular FormulaC26H21F2N3O2
Molecular Weight445.47 g/mol
Exact Mass445.16
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccnc1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C26H21F2N3O2/c27-26(28)13-15-31(17-23(26)33-24-12-11-18-6-1-4-10-22(18)30-24)25(32)21-9-3-2-8-20(21)19-7-5-14-29-16-19/h1-12,14,16,23H,13,15,17H2/t23-/m0/s1
InChIKeyBYVDSKZJGSRAQS-QHCPKHFHSA-N
XLogP5.23
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.23
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]-(2-pyridin-3-ylphenyl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone (CID 77107190) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone is O=C(c1ccccc1-c1cccnc1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone?
The InChIKey is BYVDSKZJGSRAQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21F2N3O2/c27-26(28)13-15-31(17-23(26)33-24-12-11-18-6-1-4-10-22(18)30-24)25(32)21-9-3-2-8-20(21)19-7-5-14-29-16-19/h1-12,14,16,23H,13,15,17H2/t23-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyridin-3-ylphenyl)methanone has a molecular weight of 445.47 g/mol, XLogP of 5.23, 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]-(2-pyridin-3-ylphenyl)methanone is sourced from PubChem (CID 77107190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).