4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide

C25H31FN4O3 — CID 58866718

IUPAC4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide
SMILESCC(=O)N1CCC(Oc2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc2F)C1
InChIInChI=1S/C25H31FN4O3/c1-17(31)29-13-11-22(16-29)33-24-9-4-18(14-23(24)26)25(32)27-19-5-7-20(8-6-19)30-12-10-21(15-30)28(2)3/h4-9,14,21-22H,10-13,15-16H2,1-3H3,(H,27,32)
InChIKeyAHQCLOXVANWGDO-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.22
Rot. Bonds6

About 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide

4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide (PubChem CID 58866718) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide
PubChem CID58866718
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide
SMILESCC(=O)N1CCC(Oc2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc2F)C1
InChIInChI=1S/C25H31FN4O3/c1-17(31)29-13-11-22(16-29)33-24-9-4-18(14-23(24)26)25(32)27-19-5-7-20(8-6-19)30-12-10-21(15-30)28(2)3/h4-9,14,21-22H,10-13,15-16H2,1-3H3,(H,27,32)
InChIKeyAHQCLOXVANWGDO-UHFFFAOYSA-N
XLogP3.22
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
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-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide
CID 58867681
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867845
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
CID 58866428
3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide
CID 91416291
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(6-methyl-4,5-dihydropyridazin-3-yl)oxy]benzamide
CID 90751752
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-2-fluoro-4-phenoxybenzamide
CID 21105606
4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide
CID 173171002
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide?
The IUPAC name of 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide (CID 58866718) is 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide?
The canonical SMILES for 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide is CC(=O)N1CCC(Oc2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc2F)C1.
What is the InChIKey of 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide?
The InChIKey is AHQCLOXVANWGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-17(31)29-13-11-22(16-29)33-24-9-4-18(14-23(24)26)25(32)27-19-5-7-20(8-6-19)30-12-10-21(15-30)28(2)3/h4-9,14,21-22H,10-13,15-16H2,1-3H3,(H,27,32).
What are the key properties of 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide?
4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide has a molecular weight of 454.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 58866718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).