(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

C22H23FN2O4 — CID 39724113

IUPAC(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN2O4/c23-17-9-7-15(8-10-17)22(27)25-11-3-4-16(13-25)21(26)24-12-18-14-28-19-5-1-2-6-20(19)29-18/h1-2,5-10,16,18H,3-4,11-14H2,(H,24,26)/t16-,18-/m0/s1
InChIKeyNABQBSZQFDVIPC-WMZOPIPTSA-N
MW398.43 g/mol
LogP2.63
Rot. Bonds4

About (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (PubChem CID 39724113) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
PubChem CID39724113
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN2O4/c23-17-9-7-15(8-10-17)22(27)25-11-3-4-16(13-25)21(26)24-12-18-14-28-19-5-1-2-6-20(19)29-18/h1-2,5-10,16,18H,3-4,11-14H2,(H,24,26)/t16-,18-/m0/s1
InChIKeyNABQBSZQFDVIPC-WMZOPIPTSA-N
XLogP2.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide 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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924071
(3R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 30784334
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 125077563
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892
1-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 18154535
1-(4-fluorobenzoyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 46403336
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
1-(4-fluorobenzoyl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 18103397
1-(4-fluorobenzoyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 78854856
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-3-carboxamide
CID 61249148
(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 51708846
(3R)-N-cyclopentyl-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 25392682

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (CID 39724113) is (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The InChIKey is NABQBSZQFDVIPC-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H23FN2O4/c23-17-9-7-15(8-10-17)22(27)25-11-3-4-16(13-25)21(26)24-12-18-14-28-19-5-1-2-6-20(19)29-18/h1-2,5-10,16,18H,3-4,11-14H2,(H,24,26)/t16-,18-/m0/s1.
What are the key properties of (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 39724113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).