N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide

C28H28FN3O2 — CID 69355815

IUPACN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)C1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H28FN3O2/c1-31(28(33)24-9-13-25(29)14-10-24)27-4-2-17-32(27)18-3-19-34-26-15-11-23(12-16-26)22-7-5-21(20-30)6-8-22/h5-16,27H,2-4,17-19H2,1H3
InChIKeyPZULOVJEOXDABJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.33
Rot. Bonds8

About N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide

N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide (PubChem CID 69355815) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide
PubChem CID69355815
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC NameN-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)C1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H28FN3O2/c1-31(28(33)24-9-13-25(29)14-10-24)27-4-2-17-32(27)18-3-19-34-26-15-11-23(12-16-26)22-7-5-21(20-30)6-8-22/h5-16,27H,2-4,17-19H2,1H3
InChIKeyPZULOVJEOXDABJ-UHFFFAOYSA-N
XLogP5.33
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide (CID 69355815) is N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1)C1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide?
The InChIKey is PZULOVJEOXDABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-31(28(33)24-9-13-25(29)14-10-24)27-4-2-17-32(27)18-3-19-34-26-15-11-23(12-16-26)22-7-5-21(20-30)6-8-22/h5-16,27H,2-4,17-19H2,1H3.
What are the key properties of N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide?
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide has a molecular weight of 457.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 69355815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).