(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

C18H24F3N5O3 — CID 136891663

IUPAC(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
SMILESCC1(C)OC(=O)C[C@@H]1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1
InChIInChI=1S/C18H24F3N5O3/c1-17(2)11(6-14(27)29-17)15(28)25-5-3-4-10(8-25)12-7-13(18(19,20)21)26-16(24-12)22-9-23-26/h9-13H,3-8H2,1-2H3,(H,22,23,24)/t10-,11-,12+,13-/m1/s1
InChIKeyJZKNDBTVAFAERV-FVCCEPFGSA-N
MW415.42 g/mol
LogP2.15
Rot. Bonds2

About (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

(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 (PubChem CID 136891663) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136891663
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Name(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
SMILESCC1(C)OC(=O)C[C@@H]1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1
InChIInChI=1S/C18H24F3N5O3/c1-17(2)11(6-14(27)29-17)15(28)25-5-3-4-10(8-25)12-7-13(18(19,20)21)26-16(24-12)22-9-23-26/h9-13H,3-8H2,1-2H3,(H,22,23,24)/t10-,11-,12+,13-/m1/s1
InChIKeyJZKNDBTVAFAERV-FVCCEPFGSA-N
XLogP2.15
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC(=O)C[C@@H]1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)C1.
What is the InChIKey of (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?
The InChIKey is JZKNDBTVAFAERV-FVCCEPFGSA-N. The full InChI is InChI=1S/C18H24F3N5O3/c1-17(2)11(6-14(27)29-17)15(28)25-5-3-4-10(8-25)12-7-13(18(19,20)21)26-16(24-12)22-9-23-26/h9-13H,3-8H2,1-2H3,(H,22,23,24)/t10-,11-,12+,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.42 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136891663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).