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

C24H28FNO3 — CID 18635554

IUPAC(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
SMILESFc1ccc([C@H]2CCN(C3CCCC3)C[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H28FNO3/c25-19-7-5-17(6-8-19)22-11-12-26(20-3-1-2-4-20)14-18(22)15-27-21-9-10-23-24(13-21)29-16-28-23/h5-10,13,18,20,22H,1-4,11-12,14-16H2/t18-,22-/m1/s1
InChIKeyOYFZIYWZHABURT-XMSQKQJNSA-N
MW397.49 g/mol
LogP4.98
Rot. Bonds5

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

(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine (PubChem CID 18635554) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
PubChem CID18635554
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
SMILESFc1ccc([C@H]2CCN(C3CCCC3)C[C@@H]2COc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H28FNO3/c25-19-7-5-17(6-8-19)22-11-12-26(20-3-1-2-4-20)14-18(22)15-27-21-9-10-23-24(13-21)29-16-28-23/h5-10,13,18,20,22H,1-4,11-12,14-16H2/t18-,22-/m1/s1
InChIKeyOYFZIYWZHABURT-XMSQKQJNSA-N
XLogP4.98
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-sulfonyl fluoride
CID 171360022
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 67842086
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-prop-2-enylpiperidine
CID 18635546
1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine
CID 19832084
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
3-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 67853203
3-[(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]-N,N-dimethylpropan-1-amine
CID 56988243
(3R,4S)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 18635514
(3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 67842080
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-(3-phenylpropyl)piperidine
CID 18635538
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 4318392

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine?
The IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine (CID 18635554) is (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine?
The canonical SMILES for (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine is Fc1ccc([C@H]2CCN(C3CCCC3)C[C@@H]2COc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine?
The InChIKey is OYFZIYWZHABURT-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H28FNO3/c25-19-7-5-17(6-8-19)22-11-12-26(20-3-1-2-4-20)14-18(22)15-27-21-9-10-23-24(13-21)29-16-28-23/h5-10,13,18,20,22H,1-4,11-12,14-16H2/t18-,22-/m1/s1.
What are the key properties of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine?
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-cyclopentyl-4-(4-fluorophenyl)piperidine has a molecular weight of 397.49 g/mol, XLogP of 4.98, 5 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)-1-cyclopentyl-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 18635554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).