1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone

C26H33FN4O3 — CID 123200666

IUPAC1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone
SMILESNC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O3/c27-23-18-21(34-17-5-12-30-11-4-8-25(30)28)9-10-22(23)24(32)19-29-13-15-31(16-14-29)26(33)20-6-2-1-3-7-20/h1-3,6-7,9-10,18,25H,4-5,8,11-17,19,28H2
InChIKeyRAFDYTQMUCUUKP-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.62
Rot. Bonds9

About 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone

1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone (PubChem CID 123200666) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone
PubChem CID123200666
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone
SMILESNC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O3/c27-23-18-21(34-17-5-12-30-11-4-8-25(30)28)9-10-22(23)24(32)19-29-13-15-31(16-14-29)26(33)20-6-2-1-3-7-20/h1-3,6-7,9-10,18,25H,4-5,8,11-17,19,28H2
InChIKeyRAFDYTQMUCUUKP-UHFFFAOYSA-N
XLogP2.62
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
CID 66847388
1-[4-[2-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-prop-1-en-2-ylhexa-2,4-dien-1-one
CID 123231793
[4-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-phenylmethanone
CID 59250200
(2-fluoro-4-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55379370
1-(4-butoxy-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 165354806
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
CID 3599210
phenyl-[4-(3-quinolin-6-yloxypropyl)piperazin-1-yl]methanone
CID 45272100
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366210
2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile
CID 59250207
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone (CID 123200666) is 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone is NC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone?
The InChIKey is RAFDYTQMUCUUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c27-23-18-21(34-17-5-12-30-11-4-8-25(30)28)9-10-22(23)24(32)19-29-13-15-31(16-14-29)26(33)20-6-2-1-3-7-20/h1-3,6-7,9-10,18,25H,4-5,8,11-17,19,28H2.
What are the key properties of 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone?
1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone has a molecular weight of 468.57 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-aminopyrrolidin-1-yl)propoxy]-2-fluorophenyl]-2-(4-benzoylpiperazin-1-yl)ethanone is sourced from PubChem (CID 123200666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).