3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one

C24H23BrF2N2O3 — CID 121157282

IUPAC3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCc1cc(Br)ccc1OC(F)F)N1CCC(Oc2cccc3cccnc23)CC1
InChIInChI=1S/C24H23BrF2N2O3/c25-18-7-8-20(32-24(26)27)17(15-18)6-9-22(30)29-13-10-19(11-14-29)31-21-5-1-3-16-4-2-12-28-23(16)21/h1-5,7-8,12,15,19,24H,6,9-11,13-14H2
InChIKeyUTQMODMMNCUXGY-UHFFFAOYSA-N
MW505.36 g/mol
LogP5.60
Rot. Bonds7

About 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one

3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one (PubChem CID 121157282) has the molecular formula C24H23BrF2N2O3 and a molecular weight of 505.36 g/mol. Its IUPAC name is 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one
PubChem CID121157282
Molecular FormulaC24H23BrF2N2O3
Molecular Weight505.36 g/mol
Exact Mass504.09
IUPAC Name3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one
SMILESO=C(CCc1cc(Br)ccc1OC(F)F)N1CCC(Oc2cccc3cccnc23)CC1
InChIInChI=1S/C24H23BrF2N2O3/c25-18-7-8-20(32-24(26)27)17(15-18)6-9-22(30)29-13-10-19(11-14-29)31-21-5-1-3-16-4-2-12-28-23(16)21/h1-5,7-8,12,15,19,24H,6,9-11,13-14H2
InChIKeyUTQMODMMNCUXGY-UHFFFAOYSA-N
XLogP5.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one (CID 121157282) is 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one is O=C(CCc1cc(Br)ccc1OC(F)F)N1CCC(Oc2cccc3cccnc23)CC1.
What is the InChIKey of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one?
The InChIKey is UTQMODMMNCUXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2N2O3/c25-18-7-8-20(32-24(26)27)17(15-18)6-9-22(30)29-13-10-19(11-14-29)31-21-5-1-3-16-4-2-12-28-23(16)21/h1-5,7-8,12,15,19,24H,6,9-11,13-14H2.
What are the key properties of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one?
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one has a molecular weight of 505.36 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 121157282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).