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

C22H25FN2O3 — CID 125077563

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

(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 125077563) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 125077563
• Molecular Formula: C22H25FN2O3
• Molecular Weight: 384.45 g/mol
• Exact Mass: 384.18
• IUPAC Name: (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
• SMILES: O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(Cc2ccc(F)cc2)C1
• InChI: InChI=1S/C22H25FN2O3/c23-18-9-7-16(8-10-18)13-25-11-3-4-17(14-25)22(26)24-12-19-15-27-20-5-1-2-6-21(20)28-19/h1-2,5-10,17,19H,3-4,11-15H2,(H,24,26)/t17-,19+/m0/s1
• InChIKey: ZVLSTRCBPUVZAW-PKOBYXMFSA-N
• XLogP: 2.99
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.45
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 125077563) is (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(Cc2ccc(F)cc2)C1.

What is the InChIKey of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?

The InChIKey is ZVLSTRCBPUVZAW-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H25FN2O3/c23-18-9-7-16(8-10-18)13-25-11-3-4-17(14-25)22(26)24-12-19-15-27-20-5-1-2-6-21(20)28-19/h1-2,5-10,17,19H,3-4,11-15H2,(H,24,26)/t17-,19+/m0/s1.

What are the key properties of (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?

(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 125077563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).