N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C26H29F3N4O4 — CID 167375620

About N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167375620) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167375620
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: O=CC1CCC(N2CC3C=C(NC(=O)c4cccc(C(F)(F)F)n4)C(N4CCOCC4)=CC3C2=O)CC1
• InChI: InChI=1S/C26H29F3N4O4/c27-26(28,29)23-3-1-2-20(30-23)24(35)31-21-12-17-14-33(18-6-4-16(15-34)5-7-18)25(36)19(17)13-22(21)32-8-10-37-11-9-32/h1-3,12-13,15-19H,4-11,14H2,(H,31,35)
• InChIKey: UHTVCDDAHWSVQY-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167375620) is N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=CC1CCC(N2CC3C=C(NC(=O)c4cccc(C(F)(F)F)n4)C(N4CCOCC4)=CC3C2=O)CC1.

What is the InChIKey of N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is UHTVCDDAHWSVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c27-26(28,29)23-3-1-2-20(30-23)24(35)31-21-12-17-14-33(18-6-4-16(15-34)5-7-18)25(36)19(17)13-22(21)32-8-10-37-11-9-32/h1-3,12-13,15-19H,4-11,14H2,(H,31,35).

What are the key properties of N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-formylcyclohexyl)-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167375620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).