5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole

C31H32F3N3O2 — CID 164620441

IUPAC5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(C)cc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)c1
InChIInChI=1S/C31H32F3N3O2/c1-22-15-23(2)17-25(16-22)21-38-29-9-5-26(6-10-29)30-18-28(35-39-30)20-37-13-11-36(12-14-37)19-24-3-7-27(8-4-24)31(32,33)34/h3-10,15-18H,11-14,19-21H2,1-2H3
InChIKeyMEFLDJWMOVMGDK-UHFFFAOYSA-N
MW535.61 g/mol
LogP6.87
Rot. Bonds8

About 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole

5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 164620441) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID164620441
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(C)cc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)c1
InChIInChI=1S/C31H32F3N3O2/c1-22-15-23(2)17-25(16-22)21-38-29-9-5-26(6-10-29)30-18-28(35-39-30)20-37-13-11-36(12-14-37)19-24-3-7-27(8-4-24)31(32,33)34/h3-10,15-18H,11-14,19-21H2,1-2H3
InChIKeyMEFLDJWMOVMGDK-UHFFFAOYSA-N
XLogP6.87
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{4-[5-(4-Ethoxyphenyl)isoxazol-3-yl]butanoyl}-4-(4-methoxyphenyl)piperazine
CID 5309100
4-[5-(4-ethoxyphenyl)-3-isoxazolyl]-N-[(4-methylphenyl)methyl]butanamide
CID 11957211
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methyl-phenyl)-ethanone
CID 10319381
1-[4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy)phenyl]ethanone
CID 10453356
6-Fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164610352
1-{[5-(4-Methoxyphenyl)-3-isoxazolyl]carbonyl}-4-phenylpiperazine
CID 15988658
N,N-dicyclohexyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 25110484
N-cyclohexyl-4-methoxy-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 56679110
3-[[2-Fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 162395554
6-Fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole
CID 164608823
5-[4-[(3-Methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 164609256
5-[4-[(3,5-Dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 164611148

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (CID 164620441) is 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is Cc1cc(C)cc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)c1.
What is the InChIKey of 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is MEFLDJWMOVMGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-22-15-23(2)17-25(16-22)21-38-29-9-5-26(6-10-29)30-18-28(35-39-30)20-37-13-11-36(12-14-37)19-24-3-7-27(8-4-24)31(32,33)34/h3-10,15-18H,11-14,19-21H2,1-2H3.
What are the key properties of 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 535.61 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 164620441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).