1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine

C30H37FN2O2 — CID 93000836

IUPAC1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CC[C@@H](Oc2ccc(C(C)C)c(C)c2)c2ccccc2F)CC1
InChIInChI=1S/C30H37FN2O2/c1-22(2)25-14-13-24(21-23(25)3)35-29(26-9-5-6-10-27(26)31)15-16-32-17-19-33(20-18-32)28-11-7-8-12-30(28)34-4/h5-14,21-22,29H,15-20H2,1-4H3/t29-/m1/s1
InChIKeyBPCYSYQIFMJSQA-GDLZYMKVSA-N
MW476.64 g/mol
LogP6.60
Rot. Bonds9

About 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine

1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 93000836) has the molecular formula C30H37FN2O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine
PubChem CID93000836
Molecular FormulaC30H37FN2O2
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Name1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CC[C@@H](Oc2ccc(C(C)C)c(C)c2)c2ccccc2F)CC1
InChIInChI=1S/C30H37FN2O2/c1-22(2)25-14-13-24(21-23(25)3)35-29(26-9-5-6-10-27(26)31)15-16-32-17-19-33(20-18-32)28-11-7-8-12-30(28)34-4/h5-14,21-22,29H,15-20H2,1-4H3/t29-/m1/s1
InChIKeyBPCYSYQIFMJSQA-GDLZYMKVSA-N
XLogP6.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807
1-(2-methoxyphenyl)-4-(3-naphthalen-2-yloxy-3-thiophen-2-ylpropyl)piperazine
CID 10623767
1-cyclohexyl-2-(2-fluorophenyl)-N-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 24901268
N-[(1S,2R)-1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]acetamide
CID 24900672
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 126476541
1-[3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 46071688
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
CID 101093529
1-cyclohexyl-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 69453403
O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate
CID 10029443
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine
CID 46068902
1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine
CID 42869875
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride
CID 20846521

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine (CID 93000836) is 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(CC[C@@H](Oc2ccc(C(C)C)c(C)c2)c2ccccc2F)CC1.
What is the InChIKey of 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is BPCYSYQIFMJSQA-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H37FN2O2/c1-22(2)25-14-13-24(21-23(25)3)35-29(26-9-5-6-10-27(26)31)15-16-32-17-19-33(20-18-32)28-11-7-8-12-30(28)34-4/h5-14,21-22,29H,15-20H2,1-4H3/t29-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine?
1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 476.64 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 93000836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).