4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine

C23H29FN2S — CID 20694312

IUPAC4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
SMILESC=CCN1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1
InChIInChI=1S/C23H29FN2S/c1-2-10-26-15-21(23(16-26)20-9-13-27-17-20)14-25-11-7-19(8-12-25)18-3-5-22(24)6-4-18/h2-6,9,13,17,19,21,23H,1,7-8,10-12,14-16H2/t21-,23+/m1/s1
InChIKeyACNFZWMCDIWVAV-GGAORHGYSA-N
MW384.56 g/mol
LogP4.97
Rot. Bonds6

About 4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine

4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine (PubChem CID 20694312) has the molecular formula C23H29FN2S and a molecular weight of 384.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
PubChem CID20694312
Molecular FormulaC23H29FN2S
Molecular Weight384.56 g/mol
Exact Mass384.20
IUPAC Name4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
SMILESC=CCN1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1
InChIInChI=1S/C23H29FN2S/c1-2-10-26-15-21(23(16-26)20-9-13-27-17-20)14-25-11-7-19(8-12-25)18-3-5-22(24)6-4-18/h2-6,9,13,17,19,21,23H,1,7-8,10-12,14-16H2/t21-,23+/m1/s1
InChIKeyACNFZWMCDIWVAV-GGAORHGYSA-N
XLogP4.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(S)-1-Propyl-3-(3-thiophen-3-yl-phenyl)-piperidine
CID 11778702
1-(3-Phenyl-cyclohex-3-enylmethyl)-4-thiophen-2-yl-1,2,3,6-tetrahydro-pyridine
CID 9974231
1-[(3S,4S)-1-Benzyl-4-(3-thiophen-3-yl-phenyl)-pyrrolidin-3-ylmethyl]-4-phenyl-piperidine
CID 44325511
4-(4-fluorophenyl)-6-methyl-2-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 54581760
(4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
CID 54584696
N-methyl-1-[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]-N-(thiophen-3-ylmethyl)methanamine
CID 168282802
N-((4-fluoro-1-(thien-3-ylmethyl) piperidin-4-yl)methyl)-trans-2-phenylcyclopropylamine
CID 130453456
({1-[2-(2-Fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(3-thienylmethyl)amine
CID 42457179
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
1-[1-[2-(3-iodophenyl)ethyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168271204
1-[1-[2-(2-iodophenyl)ethyl]piperidin-4-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 168271247

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine (CID 20694312) is 4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine is C=CCN1C[C@@H](CN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccsc2)C1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
The InChIKey is ACNFZWMCDIWVAV-GGAORHGYSA-N. The full InChI is InChI=1S/C23H29FN2S/c1-2-10-26-15-21(23(16-26)20-9-13-27-17-20)14-25-11-7-19(8-12-25)18-3-5-22(24)6-4-18/h2-6,9,13,17,19,21,23H,1,7-8,10-12,14-16H2/t21-,23+/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine?
4-(4-fluorophenyl)-1-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine has a molecular weight of 384.56 g/mol, XLogP of 4.97, 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-[[(3R,4R)-1-prop-2-enyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 20694312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).