2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one

C22H28F3N3O3 — CID 125027088

IUPAC2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one
SMILESCn1nc([C@H]2CN(C(=O)C(C)(C)C)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3N3O3/c1-21(2,3)20(29)28-10-12-31-19(14-28)18-13-16(27(4)26-18)9-11-30-17-7-5-15(6-8-17)22(23,24)25/h5-8,13,19H,9-12,14H2,1-4H3/t19-/m1/s1
InChIKeyZYJNNQKPZGSKMK-LJQANCHMSA-N
MW439.48 g/mol
LogP4.01
Rot. Bonds5

About 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one

2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one (PubChem CID 125027088) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one
PubChem CID125027088
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one
SMILESCn1nc([C@H]2CN(C(=O)C(C)(C)C)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3N3O3/c1-21(2,3)20(29)28-10-12-31-19(14-28)18-13-16(27(4)26-18)9-11-30-17-7-5-15(6-8-17)22(23,24)25/h5-8,13,19H,9-12,14H2,1-4H3/t19-/m1/s1
InChIKeyZYJNNQKPZGSKMK-LJQANCHMSA-N
XLogP4.01
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]ethanone
CID 124941015
N-[2-[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-oxoethyl]acetamide
CID 124978380
(2R)-2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]-4-propylmorpholine
CID 125003381
2-[5-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylmorpholine
CID 127248543
(2S)-2-[5-[2-(4-methoxyphenoxy)ethyl]-1-methylpyrazol-3-yl]-N,N-dimethylmorpholine-4-sulfonamide
CID 124968540
1-[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-propan-2-yloxyethanone
CID 125017732
[(2R)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-cyclohexylmethanone
CID 124941111
2-[5-[2-(4-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-N,N-dimethylmorpholine-4-sulfonamide
CID 127248548
(2S)-4-[2-(4-methylphenoxy)ethyl]-2-[1-methyl-5-(2-phenoxyethyl)pyrazol-3-yl]morpholine
CID 124979333
6-[2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]pyrimidin-4-amine
CID 127252318
6-[2-[5-[2-(2-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholine-4-carbonyl]-2-methylpyridazin-3-one
CID 127248594
1-[(2R)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]ethanone
CID 125002810

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one (CID 125027088) is 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one is Cn1nc([C@H]2CN(C(=O)C(C)(C)C)CCO2)cc1CCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one?
The InChIKey is ZYJNNQKPZGSKMK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-21(2,3)20(29)28-10-12-31-19(14-28)18-13-16(27(4)26-18)9-11-30-17-7-5-15(6-8-17)22(23,24)25/h5-8,13,19H,9-12,14H2,1-4H3/t19-/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one?
2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one has a molecular weight of 439.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2R)-2-[1-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 125027088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).