1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone

C23H19ClF4N4O3 — CID 157051775

IUPAC1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone
SMILESO=C(CNc1ncc(F)c(N2CCOCC2)n1)c1ccc(-c2cccc(C(F)(F)F)c2)c(Cl)c1O
InChIInChI=1S/C23H19ClF4N4O3/c24-19-15(13-2-1-3-14(10-13)23(26,27)28)4-5-16(20(19)34)18(33)12-30-22-29-11-17(25)21(31-22)32-6-8-35-9-7-32/h1-5,10-11,34H,6-9,12H2,(H,29,30,31)
InChIKeyVWUXZSJWYWAYAV-UHFFFAOYSA-N
MW510.88 g/mol
LogP4.79
Rot. Bonds6

About 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone

1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone (PubChem CID 157051775) has the molecular formula C23H19ClF4N4O3 and a molecular weight of 510.88 g/mol. Its IUPAC name is 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone
PubChem CID157051775
Molecular FormulaC23H19ClF4N4O3
Molecular Weight510.88 g/mol
Exact Mass510.11
IUPAC Name1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone
SMILESO=C(CNc1ncc(F)c(N2CCOCC2)n1)c1ccc(-c2cccc(C(F)(F)F)c2)c(Cl)c1O
InChIInChI=1S/C23H19ClF4N4O3/c24-19-15(13-2-1-3-14(10-13)23(26,27)28)4-5-16(20(19)34)18(33)12-30-22-29-11-17(25)21(31-22)32-6-8-35-9-7-32/h1-5,10-11,34H,6-9,12H2,(H,29,30,31)
InChIKeyVWUXZSJWYWAYAV-UHFFFAOYSA-N
XLogP4.79
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone?
The IUPAC name of 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone (CID 157051775) is 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone.
What is the SMILES notation for 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone?
The canonical SMILES for 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone is O=C(CNc1ncc(F)c(N2CCOCC2)n1)c1ccc(-c2cccc(C(F)(F)F)c2)c(Cl)c1O.
What is the InChIKey of 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone?
The InChIKey is VWUXZSJWYWAYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3/c24-19-15(13-2-1-3-14(10-13)23(26,27)28)4-5-16(20(19)34)18(33)12-30-22-29-11-17(25)21(31-22)32-6-8-35-9-7-32/h1-5,10-11,34H,6-9,12H2,(H,29,30,31).
What are the key properties of 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone?
1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone has a molecular weight of 510.88 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone is sourced from PubChem (CID 157051775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).