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

C23H19F2N5O2 — CID 77107596

IUPAC(4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2cc3ccccc3cn2)C1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)9-12-29(22(31)18-7-3-4-8-19(18)30-27-10-11-28-30)15-20(23)32-21-13-16-5-1-2-6-17(16)14-26-21/h1-8,10-11,13-14,20H,9,12,15H2
InChIKeyZFYHLMSFGMIYGI-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.74
Rot. Bonds4

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

(4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 77107596) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is (4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
PubChem CID77107596
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name(4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2cc3ccccc3cn2)C1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)9-12-29(22(31)18-7-3-4-8-19(18)30-27-10-11-28-30)15-20(23)32-21-13-16-5-1-2-6-17(16)14-26-21/h1-8,10-11,13-14,20H,9,12,15H2
InChIKeyZFYHLMSFGMIYGI-UHFFFAOYSA-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 (4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of (4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone (CID 77107596) is (4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for (4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for (4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2cc3ccccc3cn2)C1.
What is the InChIKey of (4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZFYHLMSFGMIYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c24-23(25)9-12-29(22(31)18-7-3-4-8-19(18)30-27-10-11-28-30)15-20(23)32-21-13-16-5-1-2-6-17(16)14-26-21/h1-8,10-11,13-14,20H,9,12,15H2.
What are the key properties of (4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone?
(4,4-difluoro-3-isoquinolin-3-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 (4,4-difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 77107596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).