1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C27H27F3N4O3 — CID 149043922

IUPAC1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1
InChIInChI=1S/C27H27F3N4O3/c1-17-5-6-19(24(36)12-18-3-2-4-20(11-18)27(28,29)30)13-22(17)23-14-25(33-7-9-37-10-8-33)32-26(31-23)34-15-21(35)16-34/h2-6,11,13-14,21,35H,7-10,12,15-16H2,1H3
InChIKeyQIDJDACXYBWYIC-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.91
Rot. Bonds6

About 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 149043922) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID149043922
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1
InChIInChI=1S/C27H27F3N4O3/c1-17-5-6-19(24(36)12-18-3-2-4-20(11-18)27(28,29)30)13-22(17)23-14-25(33-7-9-37-10-8-33)32-26(31-23)34-15-21(35)16-34/h2-6,11,13-14,21,35H,7-10,12,15-16H2,1H3
InChIKeyQIDJDACXYBWYIC-UHFFFAOYSA-N
XLogP3.91
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide
CID 168929179
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122295248
1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol
CID 123762481
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306
N-[3-[2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90456682
N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122318873
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122326135
2-ethylsulfanyl-4-methyl-6-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 67287002
3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylaniline
CID 90408360
2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159771543
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(trifluoromethyl)benzamide
CID 90491773
N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90456804

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 149043922) is 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1.
What is the InChIKey of 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is QIDJDACXYBWYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-17-5-6-19(24(36)12-18-3-2-4-20(11-18)27(28,29)30)13-22(17)23-14-25(33-7-9-37-10-8-33)32-26(31-23)34-15-21(35)16-34/h2-6,11,13-14,21,35H,7-10,12,15-16H2,1H3.
What are the key properties of 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 512.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 149043922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).