N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide

C25H26FN3O2 — CID 21105606

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3F)cc2)C1
InChIInChI=1S/C25H26FN3O2/c1-28(2)20-14-15-29(17-20)19-10-8-18(9-11-19)27-25(30)23-13-12-22(16-24(23)26)31-21-6-4-3-5-7-21/h3-13,16,20H,14-15,17H2,1-2H3,(H,27,30)
InChIKeyUXXJQQSFCTZYFK-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.01
Rot. Bonds6

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide (PubChem CID 21105606) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide
PubChem CID21105606
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3F)cc2)C1
InChIInChI=1S/C25H26FN3O2/c1-28(2)20-14-15-29(17-20)19-10-8-18(9-11-19)27-25(30)23-13-12-22(16-24(23)26)31-21-6-4-3-5-7-21/h3-13,16,20H,14-15,17H2,1-2H3,(H,27,30)
InChIKeyUXXJQQSFCTZYFK-UHFFFAOYSA-N
XLogP5.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide (CID 21105606) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide is CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3F)cc2)C1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide?
The InChIKey is UXXJQQSFCTZYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-28(2)20-14-15-29(17-20)19-10-8-18(9-11-19)27-25(30)23-13-12-22(16-24(23)26)31-21-6-4-3-5-7-21/h3-13,16,20H,14-15,17H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide has a molecular weight of 419.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide is sourced from PubChem (CID 21105606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).