1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

C25H32FN3O — CID 29253860

IUPAC1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([C@@H]3CCCN(C/C=C/c4ccc(F)cc4)C3)CC2)cc1
InChIInChI=1S/C25H32FN3O/c1-30-25-12-10-23(11-13-25)28-16-18-29(19-17-28)24-5-3-15-27(20-24)14-2-4-21-6-8-22(26)9-7-21/h2,4,6-13,24H,3,5,14-20H2,1H3/b4-2+/t24-/m1/s1
InChIKeyQPKXPUSVYSEANP-JWZSXRADSA-N
MW409.55 g/mol
LogP4.13
Rot. Bonds6

About 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (PubChem CID 29253860) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
PubChem CID29253860
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([C@@H]3CCCN(C/C=C/c4ccc(F)cc4)C3)CC2)cc1
InChIInChI=1S/C25H32FN3O/c1-30-25-12-10-23(11-13-25)28-16-18-29(19-17-28)24-5-3-15-27(20-24)14-2-4-21-6-8-22(26)9-7-21/h2,4,6-13,24H,3,5,14-20H2,1H3/b4-2+/t24-/m1/s1
InChIKeyQPKXPUSVYSEANP-JWZSXRADSA-N
XLogP4.13
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-enyl)piperidin-3-yl]piperazine
CID 56905190
ethyl 4-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
CID 51636179
1-(2-methoxyphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]piperazine
CID 45201347
1-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]piperidine
CID 77081809
1-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]piperidine
CID 99929236
1-[(3R)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 28824109
1-[1-(3-cyclopentylpropyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45233236
3-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-ol
CID 29028751
1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45223114
2-(azepan-1-yl)-1-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42518071
5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
CID 45246704
(3R)-2-[3-(4-methoxyphenyl)prop-2-enyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 171320323

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (CID 29253860) is 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN([C@@H]3CCCN(C/C=C/c4ccc(F)cc4)C3)CC2)cc1.
What is the InChIKey of 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is QPKXPUSVYSEANP-JWZSXRADSA-N. The full InChI is InChI=1S/C25H32FN3O/c1-30-25-12-10-23(11-13-25)28-16-18-29(19-17-28)24-5-3-15-27(20-24)14-2-4-21-6-8-22(26)9-7-21/h2,4,6-13,24H,3,5,14-20H2,1H3/b4-2+/t24-/m1/s1.
What are the key properties of 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 409.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 29253860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).