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

C27H28F3N3OS — CID 92991894

IUPAC[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H28F3N3OS/c28-27(29,30)22-7-4-6-20(16-22)24-19-33(26(34)25-10-5-15-35-25)18-21(24)17-31-11-13-32(14-12-31)23-8-2-1-3-9-23/h1-10,15-16,21,24H,11-14,17-19H2/t21-,24+/m0/s1
InChIKeyMQMSXNNVFXTIQT-XUZZJYLKSA-N
MW499.60 g/mol
LogP5.44
Rot. Bonds5

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

[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 92991894) has the molecular formula C27H28F3N3OS and a molecular weight of 499.60 g/mol. Its IUPAC name is [(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID92991894
Molecular FormulaC27H28F3N3OS
Molecular Weight499.60 g/mol
Exact Mass499.19
IUPAC Name[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H28F3N3OS/c28-27(29,30)22-7-4-6-20(16-22)24-19-33(26(34)25-10-5-15-35-25)18-21(24)17-31-11-13-32(14-12-31)23-8-2-1-3-9-23/h1-10,15-16,21,24H,11-14,17-19H2/t21-,24+/m0/s1
InChIKeyMQMSXNNVFXTIQT-XUZZJYLKSA-N
XLogP5.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92992104
[(3R,4R)-3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92992105
(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863759
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 42863767
1-[(3R,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991914
1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991916
1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 46062749
[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 42863747
methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 42863768
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 42863892

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 92991894) is [(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1C[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MQMSXNNVFXTIQT-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H28F3N3OS/c28-27(29,30)22-7-4-6-20(16-22)24-19-33(26(34)25-10-5-15-35-25)18-21(24)17-31-11-13-32(14-12-31)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-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 499.60 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 92991894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).