1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one

C26H27F2N3O3 — CID 159497289

IUPAC1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one
SMILESCC(O)C(F)(F)c1ccc(CC(=O)Cc2ccc(-c3nccnc3N3CCOCC3)cc2)cc1
InChIInChI=1S/C26H27F2N3O3/c1-18(32)26(27,28)22-8-4-20(5-9-22)17-23(33)16-19-2-6-21(7-3-19)24-25(30-11-10-29-24)31-12-14-34-15-13-31/h2-11,18,32H,12-17H2,1H3
InChIKeyLYYDZCJMSZCNJB-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.81
Rot. Bonds8

About 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one

1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one (PubChem CID 159497289) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one
PubChem CID159497289
Molecular FormulaC26H27F2N3O3
Molecular Weight467.52 g/mol
Exact Mass467.20
IUPAC Name1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one
SMILESCC(O)C(F)(F)c1ccc(CC(=O)Cc2ccc(-c3nccnc3N3CCOCC3)cc2)cc1
InChIInChI=1S/C26H27F2N3O3/c1-18(32)26(27,28)22-8-4-20(5-9-22)17-23(33)16-19-2-6-21(7-3-19)24-25(30-11-10-29-24)31-12-14-34-15-13-31/h2-11,18,32H,12-17H2,1H3
InChIKeyLYYDZCJMSZCNJB-UHFFFAOYSA-N
XLogP3.81
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-cyclopropylidene-2-[4-(3-morpholin-4-ylpyrazin-2-yl)anilino]ethyl]phenyl]propan-2-ol
CID 155016800
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CID 153102403
1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one
CID 148544424
4-(3-morpholin-4-ylpyrazin-2-yl)-N-[(2,4,6-trimethylphenyl)methyl]benzamide
CID 50848338
1-[4-(5-fluoro-4-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(hydroxymethyl)phenyl]propan-2-one
CID 163576990
1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-(4-methoxyphenyl)pyrazin-2-yl]phenyl]propan-2-one
CID 149455023
2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide
CID 135306440
N-[4-[3-[1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 146440995
(2R)-2-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pentanamide
CID 94045824
2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide
CID 146440999
1-[4-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 149259043
1-(2-morpholin-4-yl-3-pyridinyl)propan-2-amine
CID 83890121

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one (CID 159497289) is 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one is CC(O)C(F)(F)c1ccc(CC(=O)Cc2ccc(-c3nccnc3N3CCOCC3)cc2)cc1.
What is the InChIKey of 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one?
The InChIKey is LYYDZCJMSZCNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-18(32)26(27,28)22-8-4-20(5-9-22)17-23(33)16-19-2-6-21(7-3-19)24-25(30-11-10-29-24)31-12-14-34-15-13-31/h2-11,18,32H,12-17H2,1H3.
What are the key properties of 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one?
1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one has a molecular weight of 467.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[4-(3-morpholin-4-ylpyrazin-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 159497289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).