1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine

C27H31FN2S — CID 142015423

IUPAC1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine
SMILESFc1ccc(C2CCN(C[C@@H]3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C27H31FN2S/c28-26-8-6-22(7-9-26)23-10-13-29(14-11-23)17-25-18-30(16-21-4-2-1-3-5-21)19-27(25)24-12-15-31-20-24/h1-9,12,15,20,23,25,27H,10-11,13-14,16-19H2/t25-,27?/m1/s1
InChIKeyGUGHVQFJCKOQDU-CSMDKSQMSA-N
MW434.62 g/mol
LogP5.98
Rot. Bonds6

About 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine

1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine (PubChem CID 142015423) has the molecular formula C27H31FN2S and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine
PubChem CID142015423
Molecular FormulaC27H31FN2S
Molecular Weight434.62 g/mol
Exact Mass434.22
IUPAC Name1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine
SMILESFc1ccc(C2CCN(C[C@@H]3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1
InChIInChI=1S/C27H31FN2S/c28-26-8-6-22(7-9-26)23-10-13-29(14-11-23)17-25-18-30(16-21-4-2-1-3-5-21)19-27(25)24-12-15-31-20-24/h1-9,12,15,20,23,25,27H,10-11,13-14,16-19H2/t25-,27?/m1/s1
InChIKeyGUGHVQFJCKOQDU-CSMDKSQMSA-N
XLogP5.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364771
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[2-(4-fluorophenoxy)ethyl]piperidine
CID 142015455
1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-4-phenylpiperidine
CID 22116082
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(phenylmethoxymethyl)piperidine
CID 142015330
[1-benzyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]methanol
CID 18723469
1-benzyl-3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 42863539
1-[[1-[(4-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694351
1-[[1-[(3-chlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(4-fluorophenyl)methoxymethyl]piperidine
CID 20694347
2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid
CID 20664193
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 18364847
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methylnaphthalen-1-yl)methanone
CID 20694424
2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 18364882

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine?
The IUPAC name of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine (CID 142015423) is 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine?
The canonical SMILES for 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine is Fc1ccc(C2CCN(C[C@@H]3CN(Cc4ccccc4)CC3c3ccsc3)CC2)cc1.
What is the InChIKey of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine?
The InChIKey is GUGHVQFJCKOQDU-CSMDKSQMSA-N. The full InChI is InChI=1S/C27H31FN2S/c28-26-8-6-22(7-9-26)23-10-13-29(14-11-23)17-25-18-30(16-21-4-2-1-3-5-21)19-27(25)24-12-15-31-20-24/h1-9,12,15,20,23,25,27H,10-11,13-14,16-19H2/t25-,27?/m1/s1.
What are the key properties of 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine?
1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine has a molecular weight of 434.62 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 142015423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).