5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole

C25H25Cl2F6N3O — CID 162619393

IUPAC5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(CC(F)(F)F)(c3cc(Cl)cc(Cl)c3)C2)ccc1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C25H25Cl2F6N3O/c1-16-8-17(2-3-18(16)13-35-4-6-36(7-5-35)15-25(31,32)33)22-12-23(37-34-22,14-24(28,29)30)19-9-20(26)11-21(27)10-19/h2-3,8-11H,4-7,12-15H2,1H3
InChIKeyAXEACTGTNQAQFL-UHFFFAOYSA-N
MW568.39 g/mol
LogP6.95
Rot. Bonds6

About 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole

5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole (PubChem CID 162619393) has the molecular formula C25H25Cl2F6N3O and a molecular weight of 568.39 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole
PubChem CID162619393
Molecular FormulaC25H25Cl2F6N3O
Molecular Weight568.39 g/mol
Exact Mass567.13
IUPAC Name5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(CC(F)(F)F)(c3cc(Cl)cc(Cl)c3)C2)ccc1CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C25H25Cl2F6N3O/c1-16-8-17(2-3-18(16)13-35-4-6-36(7-5-35)15-25(31,32)33)22-12-23(37-34-22,14-24(28,29)30)19-9-20(26)11-21(27)10-19/h2-3,8-11H,4-7,12-15H2,1H3
InChIKeyAXEACTGTNQAQFL-UHFFFAOYSA-N
XLogP6.95
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.39
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole (CID 162619393) is 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole is Cc1cc(C2=NOC(CC(F)(F)F)(c3cc(Cl)cc(Cl)c3)C2)ccc1CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole?
The InChIKey is AXEACTGTNQAQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F6N3O/c1-16-8-17(2-3-18(16)13-35-4-6-36(7-5-35)15-25(31,32)33)22-12-23(37-34-22,14-24(28,29)30)19-9-20(26)11-21(27)10-19/h2-3,8-11H,4-7,12-15H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole has a molecular weight of 568.39 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-[3-methyl-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazole is sourced from PubChem (CID 162619393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).