5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one

C20H27F3N4O3 — CID 136760808

IUPAC5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C3CC(=O)OC3(C)C)C1)N2
InChIInChI=1S/C20H27F3N4O3/c1-11-7-16-24-14(9-15(20(21,22)23)27(16)25-11)12-5-4-6-26(10-12)18(29)13-8-17(28)30-19(13,2)3/h7,12-15,24H,4-6,8-10H2,1-3H3/t12?,13?,14-,15+/m0/s1
InChIKeyYGKCCXOUPVKNNV-PFSRBDOWSA-N
MW428.46 g/mol
LogP3.06
Rot. Bonds2

About 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one

5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one (PubChem CID 136760808) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
PubChem CID136760808
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
SMILESCc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C3CC(=O)OC3(C)C)C1)N2
InChIInChI=1S/C20H27F3N4O3/c1-11-7-16-24-14(9-15(20(21,22)23)27(16)25-11)12-5-4-6-26(10-12)18(29)13-8-17(28)30-19(13,2)3/h7,12-15,24H,4-6,8-10H2,1-3H3/t12?,13?,14-,15+/m0/s1
InChIKeyYGKCCXOUPVKNNV-PFSRBDOWSA-N
XLogP3.06
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one with MolForge

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Related Compounds

5,5-dimethyl-4-[4-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
CID 136760599
(4S)-4-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-5,5-dimethyloxolan-2-one
CID 136860572
(4S)-5,5-dimethyl-4-[(3R)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one
CID 136891663
4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 136760792
2-cyclopentyl-1-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 136760778
(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760798
1-methyl-5-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]pyridin-2-one
CID 136760800
3-(3-methoxy-1,2-oxazol-5-yl)-1-[(3R)-3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136860608
cyclopropyl-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760818
cyclopentyl-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136860578
1-tert-butyl-4-[3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 136760863
[(3R)-3-[(5S,7R)-2-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136763513

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one?
The IUPAC name of 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one (CID 136760808) is 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one.
What is the SMILES notation for 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one?
The canonical SMILES for 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one is Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCCN(C(=O)C3CC(=O)OC3(C)C)C1)N2.
What is the InChIKey of 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one?
The InChIKey is YGKCCXOUPVKNNV-PFSRBDOWSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c1-11-7-16-24-14(9-15(20(21,22)23)27(16)25-11)12-5-4-6-26(10-12)18(29)13-8-17(28)30-19(13,2)3/h7,12-15,24H,4-6,8-10H2,1-3H3/t12?,13?,14-,15+/m0/s1.
What are the key properties of 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one?
5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one has a molecular weight of 428.46 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]oxolan-2-one is sourced from PubChem (CID 136760808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).