(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C22H25F3N4O4 — CID 142572894

IUPAC(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@](c3ccccc3)(C(F)(F)F)ON2)C(C)C)on1
InChIInChI=1S/C22H25F3N4O4/c1-12(2)18(17-9-13(3)27-32-17)20(31)29-11-15(30)10-16(29)19-26-21(33-28-19,22(23,24)25)14-7-5-4-6-8-14/h4-9,12,15-16,18,30H,10-11H2,1-3H3,(H,26,28)/t15-,16+,18-,21+/m1/s1
InChIKeyVNNBFHMSXBWONC-AWQBJMPUSA-N
MW466.46 g/mol
LogP3.03
Rot. Bonds5

About (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 142572894) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID142572894
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@](c3ccccc3)(C(F)(F)F)ON2)C(C)C)on1
InChIInChI=1S/C22H25F3N4O4/c1-12(2)18(17-9-13(3)27-32-17)20(31)29-11-15(30)10-16(29)19-26-21(33-28-19,22(23,24)25)14-7-5-4-6-8-14/h4-9,12,15-16,18,30H,10-11H2,1-3H3,(H,26,28)/t15-,16+,18-,21+/m1/s1
InChIKeyVNNBFHMSXBWONC-AWQBJMPUSA-N
XLogP3.03
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4r)-N-(Biphenyl-4-Ylmethyl)-4-Hydroxy-1-[(3-Methylisoxazol-5-Yl)acetyl]-L-Prolinamide
CID 57519703
(2S,4R)-N-[(1S)-1-(4-cyanophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155529914
(3S)-3-(4-ethynylphenyl)-3-{[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]formamido}-N-methylpropanamide
CID 155564175
(2S,4R)-N-[(1S)-1-(4-fluorophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155539556
(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155565130
US11242344, Example 114.2
CID 142572422
US11242344, Example 113.3
CID 142572784
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 177375055
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 177375069
US11242344, Example 133.1
CID 142572680
US11242344, Example 133.3
CID 160552760
US11242344, Example 108.3
CID 163407787

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 142572894) is (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@](c3ccccc3)(C(F)(F)F)ON2)C(C)C)on1.
What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is VNNBFHMSXBWONC-AWQBJMPUSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-12(2)18(17-9-13(3)27-32-17)20(31)29-11-15(30)10-16(29)19-26-21(33-28-19,22(23,24)25)14-7-5-4-6-8-14/h4-9,12,15-16,18,30H,10-11H2,1-3H3,(H,26,28)/t15-,16+,18-,21+/m1/s1.
What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
(2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 466.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4R)-4-hydroxy-2-[(5S)-5-phenyl-5-(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 142572894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).