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

C28H27F2N3O5 — CID 25218501

IUPAC5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3C(N)=O)ccc2F)CC1
InChIInChI=1S/C28H27F2N3O5/c1-18(38-21-5-3-2-4-6-21)27(35)32-11-13-33(14-12-32)28(36)22-15-19(7-9-24(22)30)17-37-25-10-8-20(29)16-23(25)26(31)34/h2-10,15-16,18H,11-14,17H2,1H3,(H2,31,34)
InChIKeyMOLVTDCKWKCXOQ-UHFFFAOYSA-N
MW523.54 g/mol
LogP3.39
Rot. Bonds8

About 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide

5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide (PubChem CID 25218501) has the molecular formula C28H27F2N3O5 and a molecular weight of 523.54 g/mol. Its IUPAC name is 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide.

Molecular Properties

Compound Name5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide
PubChem CID25218501
Molecular FormulaC28H27F2N3O5
Molecular Weight523.54 g/mol
Exact Mass523.19
IUPAC Name5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide
SMILESCC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3C(N)=O)ccc2F)CC1
InChIInChI=1S/C28H27F2N3O5/c1-18(38-21-5-3-2-4-6-21)27(35)32-11-13-33(14-12-32)28(36)22-15-19(7-9-24(22)30)17-37-25-10-8-20(29)16-23(25)26(31)34/h2-10,15-16,18H,11-14,17H2,1H3,(H2,31,34)
InChIKeyMOLVTDCKWKCXOQ-UHFFFAOYSA-N
XLogP3.39
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide?
The IUPAC name of 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide (CID 25218501) is 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide.
What is the SMILES notation for 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide?
The canonical SMILES for 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide is CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3C(N)=O)ccc2F)CC1.
What is the InChIKey of 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide?
The InChIKey is MOLVTDCKWKCXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O5/c1-18(38-21-5-3-2-4-6-21)27(35)32-11-13-33(14-12-32)28(36)22-15-19(7-9-24(22)30)17-37-25-10-8-20(29)16-23(25)26(31)34/h2-10,15-16,18H,11-14,17H2,1H3,(H2,31,34).
What are the key properties of 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide?
5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide has a molecular weight of 523.54 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide is sourced from PubChem (CID 25218501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).