(4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one

C31H54FN3O5 — CID 156741385

IUPAC(4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one
SMILESCCCCC(CCC)(C[C@@H](C)CCN1CCN(c2ccc(F)cc2)CC1)C(=O)O.CCOC=O.CNCC(C)=O
InChIInChI=1S/C24H39FN2O2.C4H9NO.C3H6O2/c1-4-6-13-24(12-5-2,23(28)29)19-20(3)11-14-26-15-17-27(18-16-26)22-9-7-21(25)8-10-22;1-4(6)3-5-2;1-2-5-3-4/h7-10,20H,4-6,11-19H2,1-3H3,(H,28,29);5H,3H2,1-2H3;3H,2H2,1H3/t20-,24?;;/m0../s1
InChIKeyHNHZPSZLKJKGMU-HGCMTXIOSA-N
MW567.79 g/mol
LogP5.40
Rot. Bonds16

About (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one

(4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one (PubChem CID 156741385) has the molecular formula C31H54FN3O5 and a molecular weight of 567.79 g/mol. Its IUPAC name is (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one.

Molecular Properties

Compound Name(4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one
PubChem CID156741385
Molecular FormulaC31H54FN3O5
Molecular Weight567.79 g/mol
Exact Mass567.40
IUPAC Name(4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one
SMILESCCCCC(CCC)(C[C@@H](C)CCN1CCN(c2ccc(F)cc2)CC1)C(=O)O.CCOC=O.CNCC(C)=O
InChIInChI=1S/C24H39FN2O2.C4H9NO.C3H6O2/c1-4-6-13-24(12-5-2,23(28)29)19-20(3)11-14-26-15-17-27(18-16-26)22-9-7-21(25)8-10-22;1-4(6)3-5-2;1-2-5-3-4/h7-10,20H,4-6,11-19H2,1-3H3,(H,28,29);5H,3H2,1-2H3;3H,2H2,1H3/t20-,24?;;/m0../s1
InChIKeyHNHZPSZLKJKGMU-HGCMTXIOSA-N
XLogP5.40
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.79
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-butyl-6-[(3S)-4-(4-fluorophenyl)-3-methylpiperazin-1-yl]-4-methyl-2-propylhexanoic acid
CID 156741452
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
acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea
CID 156741432
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(methylamino)butanamide
CID 119902194
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
CID 119902213
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenylmethoxypropanamide
CID 55657806
propan-2-yl 2-ethyl-5-[4-[4-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 90947905
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
N-butyl-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylacetamide
CID 109002192
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 42266574
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
[1-(4-fluorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67280973

Frequently Asked Questions

What is the IUPAC name of (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one?
The IUPAC name of (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one (CID 156741385) is (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one.
What is the SMILES notation for (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one?
The canonical SMILES for (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one is CCCCC(CCC)(C[C@@H](C)CCN1CCN(c2ccc(F)cc2)CC1)C(=O)O.CCOC=O.CNCC(C)=O.
What is the InChIKey of (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one?
The InChIKey is HNHZPSZLKJKGMU-HGCMTXIOSA-N. The full InChI is InChI=1S/C24H39FN2O2.C4H9NO.C3H6O2/c1-4-6-13-24(12-5-2,23(28)29)19-20(3)11-14-26-15-17-27(18-16-26)22-9-7-21(25)8-10-22;1-4(6)3-5-2;1-2-5-3-4/h7-10,20H,4-6,11-19H2,1-3H3,(H,28,29);5H,3H2,1-2H3;3H,2H2,1H3/t20-,24?;;/m0../s1.
What are the key properties of (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one?
(4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one has a molecular weight of 567.79 g/mol, XLogP of 5.40, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one is sourced from PubChem (CID 156741385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).