4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine

C22H29FN2OS — CID 151474584

IUPAC4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine
SMILESF[C@@H]1CCN(CCOCC2CCN(c3ccc(-c4ccccc4)s3)CC2)C1
InChIInChI=1S/C22H29FN2OS/c23-20-10-11-24(16-20)14-15-26-17-18-8-12-25(13-9-18)22-7-6-21(27-22)19-4-2-1-3-5-19/h1-7,18,20H,8-17H2/t20-/m1/s1
InChIKeyPLEIAOAHJRYREW-HXUWFJFHSA-N
MW388.55 g/mol
LogP4.69
Rot. Bonds7

About 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine

4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine (PubChem CID 151474584) has the molecular formula C22H29FN2OS and a molecular weight of 388.55 g/mol. Its IUPAC name is 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine.

Molecular Properties

Compound Name4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine
PubChem CID151474584
Molecular FormulaC22H29FN2OS
Molecular Weight388.55 g/mol
Exact Mass388.20
IUPAC Name4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine
SMILESF[C@@H]1CCN(CCOCC2CCN(c3ccc(-c4ccccc4)s3)CC2)C1
InChIInChI=1S/C22H29FN2OS/c23-20-10-11-24(16-20)14-15-26-17-18-8-12-25(13-9-18)22-7-6-21(27-22)19-4-2-1-3-5-19/h1-7,18,20H,8-17H2/t20-/m1/s1
InChIKeyPLEIAOAHJRYREW-HXUWFJFHSA-N
XLogP4.69
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine?
The IUPAC name of 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine (CID 151474584) is 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine.
What is the SMILES notation for 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine?
The canonical SMILES for 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine is F[C@@H]1CCN(CCOCC2CCN(c3ccc(-c4ccccc4)s3)CC2)C1.
What is the InChIKey of 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine?
The InChIKey is PLEIAOAHJRYREW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29FN2OS/c23-20-10-11-24(16-20)14-15-26-17-18-8-12-25(13-9-18)22-7-6-21(27-22)19-4-2-1-3-5-19/h1-7,18,20H,8-17H2/t20-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine?
4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine has a molecular weight of 388.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxymethyl]-1-(5-phenylthiophen-2-yl)piperidine is sourced from PubChem (CID 151474584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).