(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C14H20F3N3O2 — CID 40641971

IUPAC(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C14H20F3N3O2/c1-8-5-12(14(15,16)17)18-20(8)11(4)13(21)19-6-9(2)22-10(3)7-19/h5,9-11H,6-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyLMZGBHIJKAEMQK-MXWKQRLJSA-N
MW319.33 g/mol
LogP2.41
Rot. Bonds2

About (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 40641971) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID40641971
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C14H20F3N3O2/c1-8-5-12(14(15,16)17)18-20(8)11(4)13(21)19-6-9(2)22-10(3)7-19/h5,9-11H,6-7H2,1-4H3/t9-,10-,11+/m1/s1
InChIKeyLMZGBHIJKAEMQK-MXWKQRLJSA-N
XLogP2.41
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Pyrazole-1-acetic acid, 5-methyl-3-(trifluoromethyl)-, ethyl ester
CID 667902
2-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-1-morpholin-4-yl-ethanone
CID 673378
1-(2-Methylpiperidyl)-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 649724
N-cyclohexyl-N-methyl-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 749632
N-(2-methoxyethyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2257667
2-[5-Methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 2256952
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 659741
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-morpholin-4-ylethan-1-one
CID 1100796
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(morpholin-4-yl)propanamide
CID 4769222
N-cyclopentyl-2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]acetamide
CID 53555283
1-(Azetidin-1-yl)-2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]ethanone
CID 53555345
N-cyclohexyl-2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]acetamide
CID 53555368

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 40641971) is (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is LMZGBHIJKAEMQK-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-8-5-12(14(15,16)17)18-20(8)11(4)13(21)19-6-9(2)22-10(3)7-19/h5,9-11H,6-7H2,1-4H3/t9-,10-,11+/m1/s1.
What are the key properties of (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 319.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 40641971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).