(2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile

C26H21F3N4O4 — CID 160735179

IUPAC(2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile
SMILESCC(C)[C@H](C#N)CC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C26H21F3N4O4/c1-14(2)18(13-30)12-19(34)22(35)16-8-10-17(11-9-16)24-31-25(37-33-24)23-20(26(27,28)29)21(32-36-23)15-6-4-3-5-7-15/h3-11,14,18,22,35H,12H2,1-2H3/t18-,22?/m0/s1
InChIKeyRUVVRDMNIDWJOG-HXBUSHRASA-N
MW510.47 g/mol
LogP5.87
Rot. Bonds8

About (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile

(2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile (PubChem CID 160735179) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name(2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile
PubChem CID160735179
Molecular FormulaC26H21F3N4O4
Molecular Weight510.47 g/mol
Exact Mass510.15
IUPAC Name(2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile
SMILESCC(C)[C@H](C#N)CC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C26H21F3N4O4/c1-14(2)18(13-30)12-19(34)22(35)16-8-10-17(11-9-16)24-31-25(37-33-24)23-20(26(27,28)29)21(32-36-23)15-6-4-3-5-7-15/h3-11,14,18,22,35H,12H2,1-2H3/t18-,22?/m0/s1
InChIKeyRUVVRDMNIDWJOG-HXBUSHRASA-N
XLogP5.87
TPSA126.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile with MolForge

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Related Compounds

1-hydroxy-4,4-dimethyl-1-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-one
CID 159254095
(2S)-N-[(1S)-1-cyanoethyl]-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71724492
2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 67458957
N-(2-cyanopropan-2-yl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53495247
N-ethyl-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53496729
(2R)-N-(2-aminoethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 67454092
N-(2-acetamidoethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53495670
2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 67457557
2-hydroxy-N-(3-hydroxy-3-methylbutyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53496864
2-hydroxy-N-(2-methylsulfonylethyl)-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53497285
tert-butyl N-[2-[[(2R)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]ethyl]carbamate
CID 123831835
N-tert-butyl-3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanamide
CID 53496220

Frequently Asked Questions

What is the IUPAC name of (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile?
The IUPAC name of (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile (CID 160735179) is (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile?
The canonical SMILES for (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile is CC(C)[C@H](C#N)CC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile?
The InChIKey is RUVVRDMNIDWJOG-HXBUSHRASA-N. The full InChI is InChI=1S/C26H21F3N4O4/c1-14(2)18(13-30)12-19(34)22(35)16-8-10-17(11-9-16)24-31-25(37-33-24)23-20(26(27,28)29)21(32-36-23)15-6-4-3-5-7-15/h3-11,14,18,22,35H,12H2,1-2H3/t18-,22?/m0/s1.
What are the key properties of (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile?
(2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile has a molecular weight of 510.47 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-hydroxy-4-oxo-5-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 160735179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).