3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile

C27H23FN4O4 — CID 164623628

IUPAC3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(-c3cc(CN4CCN(C(=O)c5ccco5)CC4)no3)cc2F)c1
InChIInChI=1S/C27H23FN4O4/c28-23-14-21(6-7-24(23)35-18-20-4-1-3-19(13-20)16-29)26-15-22(30-36-26)17-31-8-10-32(11-9-31)27(33)25-5-2-12-34-25/h1-7,12-15H,8-11,17-18H2
InChIKeySGIPSMGSQSODBL-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.48
Rot. Bonds7

About 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile

3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (PubChem CID 164623628) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
PubChem CID164623628
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(-c3cc(CN4CCN(C(=O)c5ccco5)CC4)no3)cc2F)c1
InChIInChI=1S/C27H23FN4O4/c28-23-14-21(6-7-24(23)35-18-20-4-1-3-19(13-20)16-29)26-15-22(30-36-26)17-31-8-10-32(11-9-31)27(33)25-5-2-12-34-25/h1-7,12-15H,8-11,17-18H2
InChIKeySGIPSMGSQSODBL-UHFFFAOYSA-N
XLogP4.48
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (CID 164623628) is 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(C(=O)c5ccco5)CC4)no3)cc2F)c1.
What is the InChIKey of 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The InChIKey is SGIPSMGSQSODBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c28-23-14-21(6-7-24(23)35-18-20-4-1-3-19(13-20)16-29)26-15-22(30-36-26)17-31-8-10-32(11-9-31)27(33)25-5-2-12-34-25/h1-7,12-15H,8-11,17-18H2.
What are the key properties of 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile has a molecular weight of 486.50 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 164623628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).