4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine

C28H30F4N2S — CID 20694305

IUPAC4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine
SMILESFc1ccc(C2CCN(C[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]3c3ccsc3)CC2)cc1
InChIInChI=1S/C28H30F4N2S/c29-26-7-3-21(4-8-26)22-9-12-33(13-10-22)16-24-17-34(18-27(24)23-11-14-35-19-23)15-20-1-5-25(6-2-20)28(30,31)32/h1-8,11,14,19,22,24,27H,9-10,12-13,15-18H2/t24-,27+/m0/s1
InChIKeyBJVUIRPJTHDOLG-RPLLCQBOSA-N
MW502.62 g/mol
LogP7.00
Rot. Bonds6

About 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine

4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine (PubChem CID 20694305) has the molecular formula C28H30F4N2S and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine
PubChem CID20694305
Molecular FormulaC28H30F4N2S
Molecular Weight502.62 g/mol
Exact Mass502.21
IUPAC Name4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine
SMILESFc1ccc(C2CCN(C[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]3c3ccsc3)CC2)cc1
InChIInChI=1S/C28H30F4N2S/c29-26-7-3-21(4-8-26)22-9-12-33(13-10-22)16-24-17-34(18-27(24)23-11-14-35-19-23)15-20-1-5-25(6-2-20)28(30,31)32/h1-8,11,14,19,22,24,27H,9-10,12-13,15-18H2/t24-,27+/m0/s1
InChIKeyBJVUIRPJTHDOLG-RPLLCQBOSA-N
XLogP7.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4S)-1-Benzyl-4-(3-thiophen-3-yl-phenyl)-pyrrolidin-3-ylmethyl]-4-phenyl-piperidine
CID 44325511
N-methyl-1-[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 168282802
({1-[2-(2-Fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(3-thienylmethyl)amine
CID 42457179
1-Allyl-4-[phenyl-(4-thiophen-2-yl-phenyl)-methyl]-piperazine
CID 44275523
2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 54584663
1-[1-[2-(3,5-difluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168269702
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168270792
N-methyl-1-[1-[2-(3-phenylphenyl)ethyl]piperidin-4-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 168273385
1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168274531
N-methyl-N-(thiophen-3-ylmethyl)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 168274622
1-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168276449
N-methyl-1-[1-[2-(4-propan-2-ylphenyl)ethyl]piperidin-4-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 168278814

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine (CID 20694305) is 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine is Fc1ccc(C2CCN(C[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]3c3ccsc3)CC2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine?
The InChIKey is BJVUIRPJTHDOLG-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H30F4N2S/c29-26-7-3-21(4-8-26)22-9-12-33(13-10-22)16-24-17-34(18-27(24)23-11-14-35-19-23)15-20-1-5-25(6-2-20)28(30,31)32/h1-8,11,14,19,22,24,27H,9-10,12-13,15-18H2/t24-,27+/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine?
4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine has a molecular weight of 502.62 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[[(3S,4S)-4-thiophen-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 20694305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).