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

C23H19F2N5O2 — CID 77107594

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)11-14-29(22(31)17-6-2-4-8-19(17)30-26-12-13-27-30)15-20(23)32-21-10-9-16-5-1-3-7-18(16)28-21/h1-10,12-13,20H,11,14-15H2/t20-/m0/s1
InChIKeyVCYRJXZNOOUBSE-FQEVSTJZSA-N
MW435.43 g/mol
LogP3.74
Rot. Bonds4

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

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 77107594) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID77107594
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)11-14-29(22(31)17-6-2-4-8-19(17)30-26-12-13-27-30)15-20(23)32-21-10-9-16-5-1-3-7-18(16)28-21/h1-10,12-13,20H,11,14-15H2/t20-/m0/s1
InChIKeyVCYRJXZNOOUBSE-FQEVSTJZSA-N
XLogP3.74
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 77107594) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is VCYRJXZNOOUBSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c24-23(25)11-14-29(22(31)17-6-2-4-8-19(17)30-26-12-13-27-30)15-20(23)32-21-10-9-16-5-1-3-7-18(16)28-21/h1-10,12-13,20H,11,14-15H2/t20-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 435.43 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 77107594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).