1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one

C24H36FN3O3 — CID 77430744

IUPAC1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)c(F)c2)CC1
InChIInChI=1S/C24H36FN3O3/c1-18(2)24(30)28-13-11-26(12-14-28)17-22(29)20-7-8-23(21(25)16-20)31-15-5-10-27-9-4-6-19(27)3/h7-8,16,18-19H,4-6,9-15,17H2,1-3H3
InChIKeyNBSYTYPJWALTCF-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.06
Rot. Bonds9

About 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 77430744) has the molecular formula C24H36FN3O3 and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID77430744
Molecular FormulaC24H36FN3O3
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC Name1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)c(F)c2)CC1
InChIInChI=1S/C24H36FN3O3/c1-18(2)24(30)28-13-11-26(12-14-28)17-22(29)20-7-8-23(21(25)16-20)31-15-5-10-27-9-4-6-19(27)3/h7-8,16,18-19H,4-6,9-15,17H2,1-3H3
InChIKeyNBSYTYPJWALTCF-UHFFFAOYSA-N
XLogP3.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446955
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
CID 66847388
3-fluoro-4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxybenzamide
CID 67959112
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
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
1-(3-fluoro-4-methoxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62023135
1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 67157797
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
(4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone
CID 90685177

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one (CID 77430744) is 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)c(F)c2)CC1.
What is the InChIKey of 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is NBSYTYPJWALTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O3/c1-18(2)24(30)28-13-11-26(12-14-28)17-22(29)20-7-8-23(21(25)16-20)31-15-5-10-27-9-4-6-19(27)3/h7-8,16,18-19H,4-6,9-15,17H2,1-3H3.
What are the key properties of 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 433.57 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 77430744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).