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

C26H31F3N4O4 — CID 167375492

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

N-[2-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167375492) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[2-[4-(hydroxymethyl)cyclohexyl]-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-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167375492
• Molecular Formula: C26H31F3N4O4
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[2-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: O=C(NC1=CC2CN(C3CCC(CO)CC3)C(=O)C2C=C1N1CCOCC1)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C26H31F3N4O4/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/h1-3,12-13,16-19,34H,4-11,14-15H2,(H,31,35)
• InChIKey: NKSGBOCVODPBJP-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxymethyl)cyclohexyl]-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-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167375492) is N-[2-[4-(hydroxymethyl)cyclohexyl]-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-(hydroxymethyl)cyclohexyl]-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-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(NC1=CC2CN(C3CCC(CO)CC3)C(=O)C2C=C1N1CCOCC1)c1cccc(C(F)(F)F)n1.

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

The InChIKey is NKSGBOCVODPBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/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/h1-3,12-13,16-19,34H,4-11,14-15H2,(H,31,35).

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

N-[2-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3a,7a-dihydro-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167375492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).