[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C22H22F3N5O4 — CID 42056481

IUPAC[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H22F3N5O4/c1-13-16(14(2)30-21(26-13)27-20(28-30)22(23,24)25)12-17(31)34-18(15-6-4-3-5-7-15)19(32)29-8-10-33-11-9-29/h3-7,18H,8-12H2,1-2H3/t18-/m0/s1
InChIKeyJTIFOISNWVDGAH-SFHVURJKSA-N
MW477.44 g/mol
LogP2.45
Rot. Bonds5

About [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 42056481) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Name[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID42056481
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C22H22F3N5O4/c1-13-16(14(2)30-21(26-13)27-20(28-30)22(23,24)25)12-17(31)34-18(15-6-4-3-5-7-15)19(32)29-8-10-33-11-9-29/h3-7,18H,8-12H2,1-2H3/t18-/m0/s1
InChIKeyJTIFOISNWVDGAH-SFHVURJKSA-N
XLogP2.45
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 42056481) is [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is JTIFOISNWVDGAH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-13-16(14(2)30-21(26-13)27-20(28-30)22(23,24)25)12-17(31)34-18(15-6-4-3-5-7-15)19(32)29-8-10-33-11-9-29/h3-7,18H,8-12H2,1-2H3/t18-/m0/s1.
What are the key properties of [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 477.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 42056481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).