[(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

C26H28FN3OS — CID 92992104

IUPAC[(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C26H28FN3OS/c27-22-7-4-6-20(16-22)24-19-30(26(31)25-10-5-15-32-25)18-21(24)17-28-11-13-29(14-12-28)23-8-2-1-3-9-23/h1-10,15-16,21,24H,11-14,17-19H2/t21-,24+/m0/s1
InChIKeyPXVDXRWGTYRXPW-XUZZJYLKSA-N
MW449.60 g/mol
LogP4.57
Rot. Bonds5

About [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

[(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 92992104) has the molecular formula C26H28FN3OS and a molecular weight of 449.60 g/mol. Its IUPAC name is [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID92992104
Molecular FormulaC26H28FN3OS
Molecular Weight449.60 g/mol
Exact Mass449.19
IUPAC Name[(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C26H28FN3OS/c27-22-7-4-6-20(16-22)24-19-30(26(31)25-10-5-15-32-25)18-21(24)17-28-11-13-29(14-12-28)23-8-2-1-3-9-23/h1-10,15-16,21,24H,11-14,17-19H2/t21-,24+/m0/s1
InChIKeyPXVDXRWGTYRXPW-XUZZJYLKSA-N
XLogP4.57
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92992105
[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92991894
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
cyclopropyl-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 46062807
(3-fluorophenyl)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 42863660
[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863864
(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863759
[3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863805
1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 92992141
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 46062656
[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42863794

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 92992104) is [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1C[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is PXVDXRWGTYRXPW-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H28FN3OS/c27-22-7-4-6-20(16-22)24-19-30(26(31)25-10-5-15-32-25)18-21(24)17-28-11-13-29(14-12-28)23-8-2-1-3-9-23/h1-10,15-16,21,24H,11-14,17-19H2/t21-,24+/m0/s1.
What are the key properties of [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 449.60 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 92992104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).