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

C30H30F3N3O3 — CID 164609256

IUPAC5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCOc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)c1
InChIInChI=1S/C30H30F3N3O3/c1-37-28-4-2-3-23(17-28)21-38-27-11-7-24(8-12-27)29-18-26(34-39-29)20-36-15-13-35(14-16-36)19-22-5-9-25(10-6-22)30(31,32)33/h2-12,17-18H,13-16,19-21H2,1H3
InChIKeyFUXOWBLUVVXDPD-UHFFFAOYSA-N
MW537.58 g/mol
LogP6.27
Rot. Bonds9

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

5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 164609256) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID164609256
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCOc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)c1
InChIInChI=1S/C30H30F3N3O3/c1-37-28-4-2-3-23(17-28)21-38-27-11-7-24(8-12-27)29-18-26(34-39-29)20-36-15-13-35(14-16-36)19-22-5-9-25(10-6-22)30(31,32)33/h2-12,17-18H,13-16,19-21H2,1H3
InChIKeyFUXOWBLUVVXDPD-UHFFFAOYSA-N
XLogP6.27
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (CID 164609256) is 5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is COc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)c1.
What is the InChIKey of 5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is FUXOWBLUVVXDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-37-28-4-2-3-23(17-28)21-38-27-11-7-24(8-12-27)29-18-26(34-39-29)20-36-15-13-35(14-16-36)19-22-5-9-25(10-6-22)30(31,32)33/h2-12,17-18H,13-16,19-21H2,1H3.
What are the key properties of 5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 537.58 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 164609256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).