(3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol

C18H28FNO2 — CID 67820846

IUPAC(3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol
SMILESCC(O)[C@H]1CN(CCCCc2ccc(F)cc2)CC[C@]1(C)O
InChIInChI=1S/C18H28FNO2/c1-14(21)17-13-20(12-10-18(17,2)22)11-4-3-5-15-6-8-16(19)9-7-15/h6-9,14,17,21-22H,3-5,10-13H2,1-2H3/t14?,17-,18+/m1/s1
InChIKeyHZSRWGZDMNPOTP-QIWLAUOQSA-N
MW309.42 g/mol
LogP2.60
Rot. Bonds6

About (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol

(3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol (PubChem CID 67820846) has the molecular formula C18H28FNO2 and a molecular weight of 309.42 g/mol. Its IUPAC name is (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol
PubChem CID67820846
Molecular FormulaC18H28FNO2
Molecular Weight309.42 g/mol
Exact Mass309.21
IUPAC Name(3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol
SMILESCC(O)[C@H]1CN(CCCCc2ccc(F)cc2)CC[C@]1(C)O
InChIInChI=1S/C18H28FNO2/c1-14(21)17-13-20(12-10-18(17,2)22)11-4-3-5-15-6-8-16(19)9-7-15/h6-9,14,17,21-22H,3-5,10-13H2,1-2H3/t14?,17-,18+/m1/s1
InChIKeyHZSRWGZDMNPOTP-QIWLAUOQSA-N
XLogP2.60
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(-)-trans-4-(4'-Fluorophenyl)-3-hydroxymethyl-N-methylpiperidine
CID 2734218
(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
CID 9860102
1-[3-(4-Tert-butylphenyl)-2-methylpropyl]piperidin-4-ol
CID 13607663
Piperidinium, 1-(3-hydroxy-5-methyl-4-phenylhexyl)-1-methyl-, bromide (1:1)
CID 10619
1-(2-Phenylpropyl)piperidin-4-ol
CID 2846178
4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine
CID 10176880
trans-(1S,2S)-2-[(4-phenylpiperidin-1-yl)methyl]cyclohexan-1-ol
CID 70691042
US11214540, Example 25
CID 142475217
US11214540, Example 19
CID 142475224
US11214540, Example 58
CID 142475228
US11214540, Example 79
CID 142475301
[(3R,4S)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methanol
CID 9800834

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol?
The IUPAC name of (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol (CID 67820846) is (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol.
What is the SMILES notation for (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol?
The canonical SMILES for (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol is CC(O)[C@H]1CN(CCCCc2ccc(F)cc2)CC[C@]1(C)O.
What is the InChIKey of (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol?
The InChIKey is HZSRWGZDMNPOTP-QIWLAUOQSA-N. The full InChI is InChI=1S/C18H28FNO2/c1-14(21)17-13-20(12-10-18(17,2)22)11-4-3-5-15-6-8-16(19)9-7-15/h6-9,14,17,21-22H,3-5,10-13H2,1-2H3/t14?,17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol?
(3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol has a molecular weight of 309.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[4-(4-fluorophenyl)butyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol is sourced from PubChem (CID 67820846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).