5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane

C29H36F3N5O2 — CID 143514665

About 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane

5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane (PubChem CID 143514665) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane.

Molecular Properties

• Compound Name: 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane
• PubChem CID: 143514665
• Molecular Formula: C29H36F3N5O2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.28
• IUPAC Name: 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane
• SMILES: CC.O=Cc1cc(C(F)(F)F)c(-c2cc(N3CCCCC3CC3=CC=CCC3)nc(N3CCOCC3)n2)cn1
• InChI: InChI=1S/C27H30F3N5O2.C2H6/c28-27(29,30)23-15-20(18-36)31-17-22(23)24-16-25(33-26(32-24)34-10-12-37-13-11-34)35-9-5-4-8-21(35)14-19-6-2-1-3-7-19;1-2/h1-2,6,15-18,21H,3-5,7-14H2;1-2H3
• InChIKey: NHMPZVLZSPIDAZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane?

The IUPAC name of 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane (CID 143514665) is 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane.

What is the SMILES notation for 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane?

The canonical SMILES for 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane is CC.O=Cc1cc(C(F)(F)F)c(-c2cc(N3CCCCC3CC3=CC=CCC3)nc(N3CCOCC3)n2)cn1.

What is the InChIKey of 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane?

The InChIKey is NHMPZVLZSPIDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2.C2H6/c28-27(29,30)23-15-20(18-36)31-17-22(23)24-16-25(33-26(32-24)34-10-12-37-13-11-34)35-9-5-4-8-21(35)14-19-6-2-1-3-7-19;1-2/h1-2,6,15-18,21H,3-5,7-14H2;1-2H3.

What are the key properties of 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane?

5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane has a molecular weight of 543.63 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde;ethane is sourced from PubChem (CID 143514665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).