(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one

C26H41FN2O3 — CID 156741393

IUPAC(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
SMILESCC(C)=O.CCCCC1(CCC)C[C@H](CCN2CCN(c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C23H35FN2O2.C3H6O/c1-3-5-12-23(11-4-2)18-21(28-22(23)27)10-13-25-14-16-26(17-15-25)20-8-6-19(24)7-9-20;1-3(2)4/h6-9,21H,3-5,10-18H2,1-2H3;1-2H3/t21-,23?;/m0./s1
InChIKeyFONAMGSRYFZMHQ-GTVPGWBMSA-N
MW448.62 g/mol
LogP5.23
Rot. Bonds9

About (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one

(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one (PubChem CID 156741393) has the molecular formula C26H41FN2O3 and a molecular weight of 448.62 g/mol. Its IUPAC name is (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one.

Molecular Properties

Compound Name(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
PubChem CID156741393
Molecular FormulaC26H41FN2O3
Molecular Weight448.62 g/mol
Exact Mass448.31
IUPAC Name(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
SMILESCC(C)=O.CCCCC1(CCC)C[C@H](CCN2CCN(c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C23H35FN2O2.C3H6O/c1-3-5-12-23(11-4-2)18-21(28-22(23)27)10-13-25-14-16-26(17-15-25)20-8-6-19(24)7-9-20;1-3(2)4/h6-9,21H,3-5,10-18H2,1-2H3;1-2H3/t21-,23?;/m0./s1
InChIKeyFONAMGSRYFZMHQ-GTVPGWBMSA-N
XLogP5.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one
CID 156741489
(5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate
CID 156741418
3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
CID 162368702
(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
CID 140837520
(5R)-3,3-diethyl-5-[2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
N-[1-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopropyl]acetamide
CID 167327855
(5R)-3,3-diethyl-5-[2-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327864
(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327773
(3R)-8-(azetidine-2-carbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327835
3,3-dimethyl-5-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
CID 118947329
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(E)-2-oxohept-5-enylidene]-2-oxaspiro[4.6]undecan-1-one
CID 156741475

Frequently Asked Questions

What is the IUPAC name of (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one?
The IUPAC name of (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one (CID 156741393) is (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one.
What is the SMILES notation for (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one?
The canonical SMILES for (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one is CC(C)=O.CCCCC1(CCC)C[C@H](CCN2CCN(c3ccc(F)cc3)CC2)OC1=O.
What is the InChIKey of (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one?
The InChIKey is FONAMGSRYFZMHQ-GTVPGWBMSA-N. The full InChI is InChI=1S/C23H35FN2O2.C3H6O/c1-3-5-12-23(11-4-2)18-21(28-22(23)27)10-13-25-14-16-26(17-15-25)20-8-6-19(24)7-9-20;1-3(2)4/h6-9,21H,3-5,10-18H2,1-2H3;1-2H3/t21-,23?;/m0./s1.
What are the key properties of (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one?
(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one has a molecular weight of 448.62 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one is sourced from PubChem (CID 156741393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).