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

C30H30F3N3O2 — CID 164623068

IUPAC5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1ccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc1
InChIInChI=1S/C30H30F3N3O2/c1-22-2-4-24(5-3-22)21-37-28-12-8-25(9-13-28)29-18-27(34-38-29)20-36-16-14-35(15-17-36)19-23-6-10-26(11-7-23)30(31,32)33/h2-13,18H,14-17,19-21H2,1H3
InChIKeyPWKOZEFYNUZRCL-UHFFFAOYSA-N
MW521.58 g/mol
LogP6.57
Rot. Bonds8

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

5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 164623068) has the molecular formula C30H30F3N3O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID164623068
Molecular FormulaC30H30F3N3O2
Molecular Weight521.58 g/mol
Exact Mass521.23
IUPAC Name5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1ccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc1
InChIInChI=1S/C30H30F3N3O2/c1-22-2-4-24(5-3-22)21-37-28-12-8-25(9-13-28)29-18-27(34-38-29)20-36-16-14-35(15-17-36)19-23-6-10-26(11-7-23)30(31,32)33/h2-13,18H,14-17,19-21H2,1H3
InChIKeyPWKOZEFYNUZRCL-UHFFFAOYSA-N
XLogP6.57
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (CID 164623068) is 5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is Cc1ccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is PWKOZEFYNUZRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O2/c1-22-2-4-24(5-3-22)21-37-28-12-8-25(9-13-28)29-18-27(34-38-29)20-36-16-14-35(15-17-36)19-23-6-10-26(11-7-23)30(31,32)33/h2-13,18H,14-17,19-21H2,1H3.
What are the key properties of 5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 521.58 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 164623068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).