[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone

C22H21F3N4O3 — CID 121316005

IUPAC[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](c2cc([C@H](O)C(F)(F)F)no2)CN1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C22H21F3N4O3/c1-13-7-8-14(18-11-17(28-32-18)19(30)22(23,24)25)12-29(13)21(31)16-6-3-2-5-15(16)20-26-9-4-10-27-20/h2-6,9-11,13-14,19,30H,7-8,12H2,1H3/t13-,14-,19+/m1/s1
InChIKeyDXXYQCKWGKWEOC-LPMFXHHGSA-N
MW446.43 g/mol
LogP4.14
Rot. Bonds4

About [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone

[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone (PubChem CID 121316005) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
PubChem CID121316005
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](c2cc([C@H](O)C(F)(F)F)no2)CN1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C22H21F3N4O3/c1-13-7-8-14(18-11-17(28-32-18)19(30)22(23,24)25)12-29(13)21(31)16-6-3-2-5-15(16)20-26-9-4-10-27-20/h2-6,9-11,13-14,19,30H,7-8,12H2,1H3/t13-,14-,19+/m1/s1
InChIKeyDXXYQCKWGKWEOC-LPMFXHHGSA-N
XLogP4.14
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone (CID 121316005) is [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone is C[C@@H]1CC[C@@H](c2cc([C@H](O)C(F)(F)F)no2)CN1C(=O)c1ccccc1-c1ncccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is DXXYQCKWGKWEOC-LPMFXHHGSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-13-7-8-14(18-11-17(28-32-18)19(30)22(23,24)25)12-29(13)21(31)16-6-3-2-5-15(16)20-26-9-4-10-27-20/h2-6,9-11,13-14,19,30H,7-8,12H2,1H3/t13-,14-,19+/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone?
[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 446.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 121316005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).