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

C25H22F3N3O4 — CID 159254095

IUPAC1-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
SMILESCC(C)(C)CC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C25H22F3N3O4/c1-24(2,3)13-17(32)20(33)15-9-11-16(12-10-15)22-29-23(35-31-22)21-18(25(26,27)28)19(30-34-21)14-7-5-4-6-8-14/h4-12,20,33H,13H2,1-3H3
InChIKeyKVRCNBGNTYXVJM-UHFFFAOYSA-N
MW485.46 g/mol
LogP6.12
Rot. Bonds6

About 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

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 (PubChem CID 159254095) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159254095
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name1-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
SMILESCC(C)(C)CC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
InChIInChI=1S/C25H22F3N3O4/c1-24(2,3)13-17(32)20(33)15-9-11-16(12-10-15)22-29-23(35-31-22)21-18(25(26,27)28)19(30-34-21)14-7-5-4-6-8-14/h4-12,20,33H,13H2,1-3H3
InChIKeyKVRCNBGNTYXVJM-UHFFFAOYSA-N
XLogP6.12
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-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)-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
(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
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
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
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
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
(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
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1.
What is the InChIKey of 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?
The InChIKey is KVRCNBGNTYXVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-24(2,3)13-17(32)20(33)15-9-11-16(12-10-15)22-29-23(35-31-22)21-18(25(26,27)28)19(30-34-21)14-7-5-4-6-8-14/h4-12,20,33H,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 485.46 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159254095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).