[(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C21H25F3N4O — CID 137021611

IUPAC[(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)[C@H](C)C1
InChIInChI=1S/C21H25F3N4O/c1-13-8-9-27(14(2)10-13)20(29)17-12-19-25-16(15-6-4-3-5-7-15)11-18(21(22,23)24)28(19)26-17/h3-7,12-14,16,18,25H,8-11H2,1-2H3/t13-,14-,16+,18+/m1/s1
InChIKeyRITNIPPOVKZPDM-DEICHXMPSA-N
MW406.45 g/mol
LogP4.80
Rot. Bonds2

About [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

[(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 137021611) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID137021611
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name[(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)[C@H](C)C1
InChIInChI=1S/C21H25F3N4O/c1-13-8-9-27(14(2)10-13)20(29)17-12-19-25-16(15-6-4-3-5-7-15)11-18(21(22,23)24)28(19)26-17/h3-7,12-14,16,18,25H,8-11H2,1-2H3/t13-,14-,16+,18+/m1/s1
InChIKeyRITNIPPOVKZPDM-DEICHXMPSA-N
XLogP4.80
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-methylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136818087
[(2S,5R)-2,5-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 137027619
[(2R,5S)-2,5-dimethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136672443
(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135984481
[(2R)-2-ethylpiperidin-1-yl]-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136863004
ethyl (5R,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 759666
propan-2-yl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3133656
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 135545753
furan-2-yl-[4-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 135652585
[(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 136742950
[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 2225823
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 759699

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 137021611) is [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is C[C@@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)[C@H](C)C1.
What is the InChIKey of [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is RITNIPPOVKZPDM-DEICHXMPSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-13-8-9-27(14(2)10-13)20(29)17-12-19-25-16(15-6-4-3-5-7-15)11-18(21(22,23)24)28(19)26-17/h3-7,12-14,16,18,25H,8-11H2,1-2H3/t13-,14-,16+,18+/m1/s1.
What are the key properties of [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 406.45 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2,4-dimethylpiperidin-1-yl]-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 137021611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).