(3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one

C24H26FN3O2 — CID 92709461

IUPAC(3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@@H](c3cccc(F)c3)n3cccc3)CC2)cc1
InChIInChI=1S/C24H26FN3O2/c1-30-22-9-7-21(8-10-22)26-13-15-28(16-14-26)24(29)18-23(27-11-2-3-12-27)19-5-4-6-20(25)17-19/h2-12,17,23H,13-16,18H2,1H3/t23-/m0/s1
InChIKeyFKJQBVRSOWRSHS-QHCPKHFHSA-N
MW407.49 g/mol
LogP3.96
Rot. Bonds6

About (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one

(3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one (PubChem CID 92709461) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
PubChem CID92709461
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name(3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
SMILESCOc1ccc(N2CCN(C(=O)C[C@@H](c3cccc(F)c3)n3cccc3)CC2)cc1
InChIInChI=1S/C24H26FN3O2/c1-30-22-9-7-21(8-10-22)26-13-15-28(16-14-26)24(29)18-23(27-11-2-3-12-27)19-5-4-6-20(25)17-19/h2-12,17,23H,13-16,18H2,1H3/t23-/m0/s1
InChIKeyFKJQBVRSOWRSHS-QHCPKHFHSA-N
XLogP3.96
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.96
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-(4-acetylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 46342867
(3R)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709117
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709137
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 46343081
(3R)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709296
(3R)-3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709861
(3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93122356
2-(3-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112996017
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
N-(3,5-dimethoxyphenyl)-3-(3-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 46342767
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
(3S)-N-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 92709355

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one?
The IUPAC name of (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one (CID 92709461) is (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one is COc1ccc(N2CCN(C(=O)C[C@@H](c3cccc(F)c3)n3cccc3)CC2)cc1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one?
The InChIKey is FKJQBVRSOWRSHS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-30-22-9-7-21(8-10-22)26-13-15-28(16-14-26)24(29)18-23(27-11-2-3-12-27)19-5-4-6-20(25)17-19/h2-12,17,23H,13-16,18H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one?
(3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one has a molecular weight of 407.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 92709461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).