4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide

C26H26FN3O3 — CID 21105593

IUPAC4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide
SMILESCC(=O)CNC1CCN(c2ccc(NC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2)C1
InChIInChI=1S/C26H26FN3O3/c1-18(31)16-28-22-14-15-30(17-22)23-8-6-21(7-9-23)29-26(32)19-2-10-24(11-3-19)33-25-12-4-20(27)5-13-25/h2-13,22,28H,14-17H2,1H3,(H,29,32)
InChIKeyMJQJTGJGKNCHTF-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.63
Rot. Bonds8

About 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide

4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 21105593) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide
PubChem CID21105593
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide
SMILESCC(=O)CNC1CCN(c2ccc(NC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2)C1
InChIInChI=1S/C26H26FN3O3/c1-18(31)16-28-22-14-15-30(17-22)23-8-6-21(7-9-23)29-26(32)19-2-10-24(11-3-19)33-25-12-4-20(27)5-13-25/h2-13,22,28H,14-17H2,1H3,(H,29,32)
InChIKeyMJQJTGJGKNCHTF-UHFFFAOYSA-N
XLogP4.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
CID 69431121
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 21105571
N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 21105605
N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 154432926
2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide
CID 21105576
N-[4-(4-methoxypiperidin-1-yl)phenyl]-4-phenoxybenzamide
CID 90595819
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
N-(4-fluorophenyl)-4-(4-methylphenoxy)benzamide
CID 16651045
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide
CID 58866597
4-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-methylbenzamide
CID 129369399
4-fluoro-N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988761

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide (CID 21105593) is 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide is CC(=O)CNC1CCN(c2ccc(NC(=O)c3ccc(Oc4ccc(F)cc4)cc3)cc2)C1.
What is the InChIKey of 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is MJQJTGJGKNCHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-18(31)16-28-22-14-15-30(17-22)23-8-6-21(7-9-23)29-26(32)19-2-10-24(11-3-19)33-25-12-4-20(27)5-13-25/h2-13,22,28H,14-17H2,1H3,(H,29,32).
What are the key properties of 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide?
4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 21105593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).