(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide

C25H26N4O3 — CID 95085575

About (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 95085575) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 95085575
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: Cc1ccc(-c2cnc(N3CCC[C@@H](C(=O)Nc4ccc5c(c4)OCCO5)C3)nc2)cc1
• InChI: InChI=1S/C25H26N4O3/c1-17-4-6-18(7-5-17)20-14-26-25(27-15-20)29-10-2-3-19(16-29)24(30)28-21-8-9-22-23(13-21)32-12-11-31-22/h4-9,13-15,19H,2-3,10-12,16H2,1H3,(H,28,30)/t19-/m1/s1
• InChIKey: GYJQDAPXGYPDDQ-LJQANCHMSA-N
• XLogP: 4.08
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 95085575) is (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(-c2cnc(N3CCC[C@@H](C(=O)Nc4ccc5c(c4)OCCO5)C3)nc2)cc1.

What is the InChIKey of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?

The InChIKey is GYJQDAPXGYPDDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-4-6-18(7-5-17)20-14-26-25(27-15-20)29-10-2-3-19(16-29)24(30)28-21-8-9-22-23(13-21)32-12-11-31-22/h4-9,13-15,19H,2-3,10-12,16H2,1H3,(H,28,30)/t19-/m1/s1.

What are the key properties of (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide?

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95085575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).