3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide

C26H26FN3O3 — CID 60542268

IUPAC3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide
SMILESCOc1ccc(NC(C(=O)N2CCCC2)c2ccccc2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C26H26FN3O3/c1-33-23-13-12-21(17-22(23)29-25(31)19-10-7-11-20(27)16-19)28-24(18-8-3-2-4-9-18)26(32)30-14-5-6-15-30/h2-4,7-13,16-17,24,28H,5-6,14-15H2,1H3,(H,29,31)
InChIKeyNUZAAFCPABQQNA-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.86
Rot. Bonds7

About 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide

3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide (PubChem CID 60542268) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide
PubChem CID60542268
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide
SMILESCOc1ccc(NC(C(=O)N2CCCC2)c2ccccc2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C26H26FN3O3/c1-33-23-13-12-21(17-22(23)29-25(31)19-10-7-11-20(27)16-19)28-24(18-8-3-2-4-9-18)26(32)30-14-5-6-15-30/h2-4,7-13,16-17,24,28H,5-6,14-15H2,1H3,(H,29,31)
InChIKeyNUZAAFCPABQQNA-UHFFFAOYSA-N
XLogP4.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide (CID 60542268) is 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide is COc1ccc(NC(C(=O)N2CCCC2)c2ccccc2)cc1NC(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide?
The InChIKey is NUZAAFCPABQQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-33-23-13-12-21(17-22(23)29-25(31)19-10-7-11-20(27)16-19)28-24(18-8-3-2-4-9-18)26(32)30-14-5-6-15-30/h2-4,7-13,16-17,24,28H,5-6,14-15H2,1H3,(H,29,31).
What are the key properties of 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide?
3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide is sourced from PubChem (CID 60542268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).