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

C29H27F4N3O2 — CID 164628433

IUPAC5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESFc1ccccc1COc1ccc(-c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)no2)cc1
InChIInChI=1S/C29H27F4N3O2/c30-27-4-2-1-3-23(27)20-37-26-11-7-22(8-12-26)28-17-25(34-38-28)19-36-15-13-35(14-16-36)18-21-5-9-24(10-6-21)29(31,32)33/h1-12,17H,13-16,18-20H2
InChIKeyCEVQILLMNVZXBR-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.40
Rot. Bonds8

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

5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 164628433) has the molecular formula C29H27F4N3O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID164628433
Molecular FormulaC29H27F4N3O2
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESFc1ccccc1COc1ccc(-c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)no2)cc1
InChIInChI=1S/C29H27F4N3O2/c30-27-4-2-1-3-23(27)20-37-26-11-7-22(8-12-26)28-17-25(34-38-28)19-36-15-13-35(14-16-36)18-21-5-9-24(10-6-21)29(31,32)33/h1-12,17H,13-16,18-20H2
InChIKeyCEVQILLMNVZXBR-UHFFFAOYSA-N
XLogP6.40
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (CID 164628433) is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is Fc1ccccc1COc1ccc(-c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)no2)cc1.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is CEVQILLMNVZXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O2/c30-27-4-2-1-3-23(27)20-37-26-11-7-22(8-12-26)28-17-25(34-38-28)19-36-15-13-35(14-16-36)18-21-5-9-24(10-6-21)29(31,32)33/h1-12,17H,13-16,18-20H2.
What are the key properties of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 525.55 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 164628433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).