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

C23H19F2N5O2 — CID 77106400

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2ccnn2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)10-12-29(22(31)17-5-3-6-18(14-17)30-13-11-26-28-30)15-20(23)32-21-9-8-16-4-1-2-7-19(16)27-21/h1-9,11,13-14,20H,10,12,15H2/t20-/m0/s1
InChIKeyYCTDZUQKETWFKM-FQEVSTJZSA-N
MW435.43 g/mol
LogP3.74
Rot. Bonds4

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

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone (PubChem CID 77106400) 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]-[3-(triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone
PubChem CID77106400
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2ccnn2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)10-12-29(22(31)17-5-3-6-18(14-17)30-13-11-26-28-30)15-20(23)32-21-9-8-16-4-1-2-7-19(16)27-21/h1-9,11,13-14,20H,10,12,15H2/t20-/m0/s1
InChIKeyYCTDZUQKETWFKM-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]-[3-(triazol-1-yl)phenyl]methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone (CID 77106400) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone is O=C(c1cccc(-n2ccnn2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone?
The InChIKey is YCTDZUQKETWFKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c24-23(25)10-12-29(22(31)17-5-3-6-18(14-17)30-13-11-26-28-30)15-20(23)32-21-9-8-16-4-1-2-7-19(16)27-21/h1-9,11,13-14,20H,10,12,15H2/t20-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-yl)phenyl]methanone?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(triazol-1-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]-[3-(triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 77106400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).