(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine

C28H30FNO3 — CID 18635538

IUPAC(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine
SMILESFc1ccc([C@H]2CCN(CCCc3ccccc3)C[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H30FNO3/c29-24-10-8-22(9-11-24)26-14-16-30(15-4-7-21-5-2-1-3-6-21)18-23(26)19-31-25-12-13-27-28(17-25)33-20-32-27/h1-3,5-6,8-13,17,23,26H,4,7,14-16,18-20H2/t23-,26-/m1/s1
InChIKeyMREWMACQJYRTLK-ZEQKJWHPSA-N
MW447.55 g/mol
LogP5.67
Rot. Bonds8

About (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine

(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine (PubChem CID 18635538) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine.

Molecular Properties

Compound Name(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine
PubChem CID18635538
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine
SMILESFc1ccc([C@H]2CCN(CCCc3ccccc3)C[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H30FNO3/c29-24-10-8-22(9-11-24)26-14-16-30(15-4-7-21-5-2-1-3-6-21)18-23(26)19-31-25-12-13-27-28(17-25)33-20-32-27/h1-3,5-6,8-13,17,23,26H,4,7,14-16,18-20H2/t23-,26-/m1/s1
InChIKeyMREWMACQJYRTLK-ZEQKJWHPSA-N
XLogP5.67
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 56988243
3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 67853203
1-[3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]-4,4-dimethylpiperidine;dihydrochloride
CID 67639246
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 18635546
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 67842086
3-[3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]propyl]thiomorpholine;dihydrochloride
CID 67639026
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
CID 18635554
3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-phenylpiperidine
CID 11301802
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-sulfonyl fluoride
CID 171360022
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium
CID 23249267
(3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride
CID 18645250

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine?
The IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine (CID 18635538) is (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine.
What is the SMILES notation for (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine?
The canonical SMILES for (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine is Fc1ccc([C@H]2CCN(CCCc3ccccc3)C[C@@H]2COc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine?
The InChIKey is MREWMACQJYRTLK-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H30FNO3/c29-24-10-8-22(9-11-24)26-14-16-30(15-4-7-21-5-2-1-3-6-21)18-23(26)19-31-25-12-13-27-28(17-25)33-20-32-27/h1-3,5-6,8-13,17,23,26H,4,7,14-16,18-20H2/t23-,26-/m1/s1.
What are the key properties of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine?
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine has a molecular weight of 447.55 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine is sourced from PubChem (CID 18635538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).