(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide

C22H25FN2O4 — CID 7730005

IUPAC(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H25FN2O4/c1-24(2)22(26)25-10-9-19(15-3-5-17(23)6-4-15)16(12-25)13-27-18-7-8-20-21(11-18)29-14-28-20/h3-8,11,16,19H,9-10,12-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyMYSCNELUBBGASS-VQIMIIECSA-N
MW400.45 g/mol
LogP3.72
Rot. Bonds4

About (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide

(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 7730005) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
PubChem CID7730005
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H25FN2O4/c1-24(2)22(26)25-10-9-19(15-3-5-17(23)6-4-15)16(12-25)13-27-18-7-8-20-21(11-18)29-14-28-20/h3-8,11,16,19H,9-10,12-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyMYSCNELUBBGASS-VQIMIIECSA-N
XLogP3.72
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Related Compounds

3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 123627733
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
(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)-1-cyclopentyl-4-(4-fluorophenyl)piperidine
CID 18635554
(4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 10074306
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
CID 175678871
(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
acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 4318392
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine
CID 112758502

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide (CID 7730005) is (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is MYSCNELUBBGASS-VQIMIIECSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-24(2)22(26)25-10-9-19(15-3-5-17(23)6-4-15)16(12-25)13-27-18-7-8-20-21(11-18)29-14-28-20/h3-8,11,16,19H,9-10,12-14H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide?
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 3.72, 4 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)-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 7730005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).