[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

C18H20F3N3O2 — CID 30766526

IUPAC[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O2/c1-11-4-6-14(7-5-11)24-16(18(19,20)21)15(8-22-24)17(25)23-9-12(2)26-13(3)10-23/h4-8,12-13H,9-10H2,1-3H3/t12-,13+
InChIKeySHNRSFCPQVJAPE-BETUJISGSA-N
MW367.37 g/mol
LogP3.45
Rot. Bonds2

About [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 30766526) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID30766526
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O2/c1-11-4-6-14(7-5-11)24-16(18(19,20)21)15(8-22-24)17(25)23-9-12(2)26-13(3)10-23/h4-8,12-13H,9-10H2,1-3H3/t12-,13+
InChIKeySHNRSFCPQVJAPE-BETUJISGSA-N
XLogP3.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 46536673
(3-aminopiperidin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119380884
[1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 30767867
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119492597
1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 49062515
(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 78828139
(5-cyclopropyl-1-phenylpyrazol-4-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 51933899
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55465999
2-[4-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134041684
4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239800
(2,6-dimethylmorpholin-4-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 46430345

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 30766526) is [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is Cc1ccc(-n2ncc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c2C(F)(F)F)cc1.
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is SHNRSFCPQVJAPE-BETUJISGSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-11-4-6-14(7-5-11)24-16(18(19,20)21)15(8-22-24)17(25)23-9-12(2)26-13(3)10-23/h4-8,12-13H,9-10H2,1-3H3/t12-,13+.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 367.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 30766526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).