2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

C26H35FN2 — CID 70053028

IUPAC2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](CN2CCc3ccccc3C2)C1
InChIInChI=1S/C26H35FN2/c1-2-3-6-15-28-17-14-26(22-9-11-25(27)12-10-22)24(19-28)20-29-16-13-21-7-4-5-8-23(21)18-29/h4-5,7-12,24,26H,2-3,6,13-20H2,1H3/t24-,26-/m1/s1
InChIKeyVYDFHZIAEDAXGL-AOYPEHQESA-N
MW394.58 g/mol
LogP5.48
Rot. Bonds7

About 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 70053028) has the molecular formula C26H35FN2 and a molecular weight of 394.58 g/mol. Its IUPAC name is 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID70053028
Molecular FormulaC26H35FN2
Molecular Weight394.58 g/mol
Exact Mass394.28
IUPAC Name2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](CN2CCc3ccccc3C2)C1
InChIInChI=1S/C26H35FN2/c1-2-3-6-15-28-17-14-26(22-9-11-25(27)12-10-22)24(19-28)20-29-16-13-21-7-4-5-8-23(21)18-29/h4-5,7-12,24,26H,2-3,6,13-20H2,1H3/t24-,26-/m1/s1
InChIKeyVYDFHZIAEDAXGL-AOYPEHQESA-N
XLogP5.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 70053028) is 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is CCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](CN2CCc3ccccc3C2)C1.
What is the InChIKey of 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VYDFHZIAEDAXGL-AOYPEHQESA-N. The full InChI is InChI=1S/C26H35FN2/c1-2-3-6-15-28-17-14-26(22-9-11-25(27)12-10-22)24(19-28)20-29-16-13-21-7-4-5-8-23(21)18-29/h4-5,7-12,24,26H,2-3,6,13-20H2,1H3/t24-,26-/m1/s1.
What are the key properties of 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 394.58 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 70053028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).