2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide

C28H28FN3O5 — CID 25218488

IUPAC2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1
InChIInChI=1S/C28H28FN3O5/c1-19(37-21-7-3-2-4-8-21)27(34)31-13-15-32(16-14-31)28(35)23-17-20(11-12-24(23)29)18-36-25-10-6-5-9-22(25)26(30)33/h2-12,17,19H,13-16,18H2,1H3,(H2,30,33)
InChIKeyFROGFYLCJZTDTH-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.26
Rot. Bonds8

About 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide

2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide (PubChem CID 25218488) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide.

Molecular Properties

Compound Name2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide
PubChem CID25218488
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC Name2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1
InChIInChI=1S/C28H28FN3O5/c1-19(37-21-7-3-2-4-8-21)27(34)31-13-15-32(16-14-31)28(35)23-17-20(11-12-24(23)29)18-36-25-10-6-5-9-22(25)26(30)33/h2-12,17,19H,13-16,18H2,1H3,(H2,30,33)
InChIKeyFROGFYLCJZTDTH-UHFFFAOYSA-N
XLogP3.26
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide?
The IUPAC name of 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide (CID 25218488) is 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide.
What is the SMILES notation for 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide?
The canonical SMILES for 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide is CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1.
What is the InChIKey of 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide?
The InChIKey is FROGFYLCJZTDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-19(37-21-7-3-2-4-8-21)27(34)31-13-15-32(16-14-31)28(35)23-17-20(11-12-24(23)29)18-36-25-10-6-5-9-22(25)26(30)33/h2-12,17,19H,13-16,18H2,1H3,(H2,30,33).
What are the key properties of 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide?
2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide has a molecular weight of 505.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide is sourced from PubChem (CID 25218488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).