1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine

C27H30F2N2O — CID 92998363

IUPAC1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccc(F)c(O[C@@H](CCN2CCN(c3ccccc3C)CC2)c2ccc(F)cc2)c1
InChIInChI=1S/C27H30F2N2O/c1-20-7-12-24(29)27(19-20)32-26(22-8-10-23(28)11-9-22)13-14-30-15-17-31(18-16-30)25-6-4-3-5-21(25)2/h3-12,19,26H,13-18H2,1-2H3/t26-/m0/s1
InChIKeyQLSASISXOLSEGW-SANMLTNESA-N
MW436.55 g/mol
LogP5.91
Rot. Bonds7

About 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine

1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine (PubChem CID 92998363) has the molecular formula C27H30F2N2O and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine
PubChem CID92998363
Molecular FormulaC27H30F2N2O
Molecular Weight436.55 g/mol
Exact Mass436.23
IUPAC Name1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccc(F)c(O[C@@H](CCN2CCN(c3ccccc3C)CC2)c2ccc(F)cc2)c1
InChIInChI=1S/C27H30F2N2O/c1-20-7-12-24(29)27(19-20)32-26(22-8-10-23(28)11-9-22)13-14-30-15-17-31(18-16-30)25-6-4-3-5-21(25)2/h3-12,19,26H,13-18H2,1-2H3/t26-/m0/s1
InChIKeyQLSASISXOLSEGW-SANMLTNESA-N
XLogP5.91
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-fluoro-5-methylphenoxy)-3-(4-methoxyphenyl)propyl]morpholine
CID 42867792
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine
CID 42867943
1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine
CID 42867858
1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
CID 42867881
[3-[4-(2-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281007
1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine
CID 42867903
4-[3-(4-chlorophenyl)-3-(4-fluoro-2-methylphenoxy)propyl]morpholine
CID 42867876
1-[3-(1,3-benzodioxol-5-yl)-3-(2-chlorophenoxy)propyl]-4-(4-fluorophenyl)piperazine
CID 42867963
1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807
1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
CID 1377218
1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine
CID 93000836
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
CID 101093529

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine?
The IUPAC name of 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine (CID 92998363) is 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine.
What is the SMILES notation for 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine?
The canonical SMILES for 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine is Cc1ccc(F)c(O[C@@H](CCN2CCN(c3ccccc3C)CC2)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine?
The InChIKey is QLSASISXOLSEGW-SANMLTNESA-N. The full InChI is InChI=1S/C27H30F2N2O/c1-20-7-12-24(29)27(19-20)32-26(22-8-10-23(28)11-9-22)13-14-30-15-17-31(18-16-30)25-6-4-3-5-21(25)2/h3-12,19,26H,13-18H2,1-2H3/t26-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine?
1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine has a molecular weight of 436.55 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-fluoro-5-methylphenoxy)-3-(4-fluorophenyl)propyl]-4-(2-methylphenyl)piperazine is sourced from PubChem (CID 92998363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).