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

C32H52FN3O5 — CID 156741489

IUPACacetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one
SMILESC#C.CCCCC1(CCC)C[C@H](CCN2CCN(c3ccc(F)cc3)CC2)OC1=O.CCOC=O.CNCC(C)=O
InChIInChI=1S/C23H35FN2O2.C4H9NO.C3H6O2.C2H2/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;1-4(6)3-5-2;1-2-5-3-4;1-2/h6-9,21H,3-5,10-18H2,1-2H3;5H,3H2,1-2H3;3H,2H2,1H3;1-2H/t21-,23?;;;/m0.../s1
InChIKeyMRRAGLVUCFEYCB-FCVXNTMBSA-N
MW577.78 g/mol
LogP4.85
Rot. Bonds13

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

acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one (PubChem CID 156741489) has the molecular formula C32H52FN3O5 and a molecular weight of 577.78 g/mol. Its IUPAC name is acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one.

Molecular Properties

Compound Nameacetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one
PubChem CID156741489
Molecular FormulaC32H52FN3O5
Molecular Weight577.78 g/mol
Exact Mass577.39
IUPAC Nameacetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one
SMILESC#C.CCCCC1(CCC)C[C@H](CCN2CCN(c3ccc(F)cc3)CC2)OC1=O.CCOC=O.CNCC(C)=O
InChIInChI=1S/C23H35FN2O2.C4H9NO.C3H6O2.C2H2/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;1-4(6)3-5-2;1-2-5-3-4;1-2/h6-9,21H,3-5,10-18H2,1-2H3;5H,3H2,1-2H3;3H,2H2,1H3;1-2H/t21-,23?;;;/m0.../s1
InChIKeyMRRAGLVUCFEYCB-FCVXNTMBSA-N
XLogP4.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.78
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;propan-2-one
CID 156741393
(5R)-3-butyl-5-[2-[(3R)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]ethyl]-3-propyloxolan-2-one;methyl acetate
CID 156741418
(4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one
CID 156741385
(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
CID 140837520
3,3-diethyl-5-[4-(4-phenylpiperazin-1-yl)butyl]oxolan-2-one
CID 162368702
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-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]oxolan-2-one
CID 167327841
(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
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(methylamino)butanamide
CID 119902194
(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 acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one?
The IUPAC name of 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) is acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one.
What is the SMILES notation for acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one?
The canonical SMILES for acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one is C#C.CCCCC1(CCC)C[C@H](CCN2CCN(c3ccc(F)cc3)CC2)OC1=O.CCOC=O.CNCC(C)=O.
What is the InChIKey of acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one?
The InChIKey is MRRAGLVUCFEYCB-FCVXNTMBSA-N. The full InChI is InChI=1S/C23H35FN2O2.C4H9NO.C3H6O2.C2H2/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;1-4(6)3-5-2;1-2-5-3-4;1-2/h6-9,21H,3-5,10-18H2,1-2H3;5H,3H2,1-2H3;3H,2H2,1H3;1-2H/t21-,23?;;;/m0.../s1.
What are the key properties of acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one?
acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one has a molecular weight of 577.78 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(5R)-3-butyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-propyloxolan-2-one;ethyl formate;1-(methylamino)propan-2-one is sourced from PubChem (CID 156741489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).