1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone

C20H19ClFNO3 — CID 42508881

IUPAC1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C20H19ClFNO3/c21-16-4-1-5-17(22)15(16)11-23-8-2-3-14(10-23)20(24)13-6-7-18-19(9-13)26-12-25-18/h1,4-7,9,14H,2-3,8,10-12H2/t14-/m1/s1
InChIKeyQQPKPFMENVXCLD-CQSZACIVSA-N
MW375.83 g/mol
LogP4.30
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone

1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone (PubChem CID 42508881) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone
PubChem CID42508881
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C20H19ClFNO3/c21-16-4-1-5-17(22)15(16)11-23-8-2-3-14(10-23)20(24)13-6-7-18-19(9-13)26-12-25-18/h1,4-7,9,14H,2-3,8,10-12H2/t14-/m1/s1
InChIKeyQQPKPFMENVXCLD-CQSZACIVSA-N
XLogP4.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 45248662
1,3-benzodioxol-5-yl-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methanone
CID 45210836
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 756890
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983
1,3-benzodioxol-5-yl-[1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 24792971
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 43923255
N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43918468
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 43919230
methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43920291
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2,4-dimethylpentan-3-yl)piperidine-3-carboxamide
CID 43921338
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone (CID 42508881) is 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone is O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is QQPKPFMENVXCLD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c21-16-4-1-5-17(22)15(16)11-23-8-2-3-14(10-23)20(24)13-6-7-18-19(9-13)26-12-25-18/h1,4-7,9,14H,2-3,8,10-12H2/t14-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone?
1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 375.83 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 42508881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).