(3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone

C27H15F4N3O2 — CID 89477903

IUPAC(3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone
SMILESO=C(c1ccc2ncc(-c3cccnc3)nc2c1)c1c(F)c(F)cc(OCc2cccc(F)c2)c1F
InChIInChI=1S/C27H15F4N3O2/c28-18-5-1-3-15(9-18)14-36-23-11-19(29)25(30)24(26(23)31)27(35)16-6-7-20-21(10-16)34-22(13-33-20)17-4-2-8-32-12-17/h1-13H,14H2
InChIKeyOFPTYNYPBGYLQM-UHFFFAOYSA-N
MW489.43 g/mol
LogP6.06
Rot. Bonds6

About (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone

(3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone (PubChem CID 89477903) has the molecular formula C27H15F4N3O2 and a molecular weight of 489.43 g/mol. Its IUPAC name is (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name(3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone
PubChem CID89477903
Molecular FormulaC27H15F4N3O2
Molecular Weight489.43 g/mol
Exact Mass489.11
IUPAC Name(3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone
SMILESO=C(c1ccc2ncc(-c3cccnc3)nc2c1)c1c(F)c(F)cc(OCc2cccc(F)c2)c1F
InChIInChI=1S/C27H15F4N3O2/c28-18-5-1-3-15(9-18)14-36-23-11-19(29)25(30)24(26(23)31)27(35)16-6-7-20-21(10-16)34-22(13-33-20)17-4-2-8-32-12-17/h1-13H,14H2
InChIKeyOFPTYNYPBGYLQM-UHFFFAOYSA-N
XLogP6.06
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[5-[(3-fluorophenyl)methoxy]-2-methylphenyl]-quinoxalin-6-ylmethanone
CID 89478158
3-[(3-fluorophenyl)methoxy]pyridine
CID 18758418
N-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]-3-fluorobenzamide
CID 89445075
3-fluoro-N-[3-fluoro-4-[3-(6-methyl-3-pyridinyl)quinoxaline-6-carbonyl]phenyl]benzamide
CID 90134664
N-[(3-fluorophenyl)methyl]-6-pyridin-3-ylpyridine-3-carboxamide
CID 71841647
2-(4-fluorophenyl)-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421821
2-[(3-fluorophenyl)methoxy]-N-pyridin-3-ylbenzamide
CID 118911652
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
2-(3-fluorophenyl)-1-pyridin-3-ylethanone
CID 60797988
N-hydroxy-3-(pyridin-3-ylmethoxy)quinoxaline-6-carboxamide
CID 162733708
1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
CID 90080643
3-ethoxy-N-ethyl-N-[(3-fluorophenyl)methyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 46588810

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone?
The IUPAC name of (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone (CID 89477903) is (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone.
What is the SMILES notation for (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone?
The canonical SMILES for (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone is O=C(c1ccc2ncc(-c3cccnc3)nc2c1)c1c(F)c(F)cc(OCc2cccc(F)c2)c1F.
What is the InChIKey of (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone?
The InChIKey is OFPTYNYPBGYLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F4N3O2/c28-18-5-1-3-15(9-18)14-36-23-11-19(29)25(30)24(26(23)31)27(35)16-6-7-20-21(10-16)34-22(13-33-20)17-4-2-8-32-12-17/h1-13H,14H2.
What are the key properties of (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone?
(3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone has a molecular weight of 489.43 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-ylquinoxalin-6-yl)-[2,3,6-trifluoro-5-[(3-fluorophenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 89477903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).