(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one

C19H26F3N5O3 — CID 136891673

IUPAC(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one
SMILESCC1(C)C[C@@H](CC(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)C(=O)O1
InChIInChI=1S/C19H26F3N5O3/c1-18(2)8-12(16(29)30-18)6-15(28)26-5-3-4-11(9-26)13-7-14(19(20,21)22)27-17(25-13)23-10-24-27/h10-14H,3-9H2,1-2H3,(H,23,24,25)/t11-,12+,13-,14+/m0/s1
InChIKeyQXZYVBHPTYPYJK-RFQIPJPRSA-N
MW429.44 g/mol
LogP2.54
Rot. Bonds3

About (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one

(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one (PubChem CID 136891673) has the molecular formula C19H26F3N5O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one
PubChem CID136891673
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one
SMILESCC1(C)C[C@@H](CC(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)C(=O)O1
InChIInChI=1S/C19H26F3N5O3/c1-18(2)8-12(16(29)30-18)6-15(28)26-5-3-4-11(9-26)13-7-14(19(20,21)22)27-17(25-13)23-10-24-27/h10-14H,3-9H2,1-2H3,(H,23,24,25)/t11-,12+,13-,14+/m0/s1
InChIKeyQXZYVBHPTYPYJK-RFQIPJPRSA-N
XLogP2.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one with MolForge

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Related Compounds

(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
3-phenyl-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136760967
(5-methylthiophen-3-yl)-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760988
2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 136760993
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-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 136891090
[(3R)-oxolan-3-yl]-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136673672
2-(4-ethoxyphenyl)-1-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 136673665
cyclopropyl-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136891058
cyclopropyl-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136891057
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
1-[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 136761015

Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one (CID 136891673) is (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one is CC1(C)C[C@@H](CC(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)C(=O)O1.
What is the InChIKey of (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one?
The InChIKey is QXZYVBHPTYPYJK-RFQIPJPRSA-N. The full InChI is InChI=1S/C19H26F3N5O3/c1-18(2)8-12(16(29)30-18)6-15(28)26-5-3-4-11(9-26)13-7-14(19(20,21)22)27-17(25-13)23-10-24-27/h10-14H,3-9H2,1-2H3,(H,23,24,25)/t11-,12+,13-,14+/m0/s1.
What are the key properties of (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one?
(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one has a molecular weight of 429.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 136891673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).