4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole

C17H21F2N3O — CID 163350274

IUPAC4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole
SMILESCc1nc(CN2CCN(Cc3cc(F)cc(F)c3)C(C)C2)co1
InChIInChI=1S/C17H21F2N3O/c1-12-8-21(10-17-11-23-13(2)20-17)3-4-22(12)9-14-5-15(18)7-16(19)6-14/h5-7,11-12H,3-4,8-10H2,1-2H3
InChIKeyZNMJYGWKAIJRRU-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.97
Rot. Bonds4

About 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole

4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole (PubChem CID 163350274) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole
PubChem CID163350274
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole
SMILESCc1nc(CN2CCN(Cc3cc(F)cc(F)c3)C(C)C2)co1
InChIInChI=1S/C17H21F2N3O/c1-12-8-21(10-17-11-23-13(2)20-17)3-4-22(12)9-14-5-15(18)7-16(19)6-14/h5-7,11-12H,3-4,8-10H2,1-2H3
InChIKeyZNMJYGWKAIJRRU-UHFFFAOYSA-N
XLogP2.97
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole?
The IUPAC name of 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole (CID 163350274) is 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole is Cc1nc(CN2CCN(Cc3cc(F)cc(F)c3)C(C)C2)co1.
What is the InChIKey of 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole?
The InChIKey is ZNMJYGWKAIJRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-12-8-21(10-17-11-23-13(2)20-17)3-4-22(12)9-14-5-15(18)7-16(19)6-14/h5-7,11-12H,3-4,8-10H2,1-2H3.
What are the key properties of 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole?
4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole has a molecular weight of 321.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,5-difluorophenyl)methyl]-3-methylpiperazin-1-yl]methyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 163350274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).