2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H29F3N6O2 — CID 139349847

About 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349847) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139349847
• Molecular Formula: C29H29F3N6O2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(Cc1nncn1C)c1cc(NCCOCc2ccccc2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C29H29F3N6O2/c1-19(13-27-36-34-18-37(27)2)21-14-25(33-11-12-40-17-20-7-4-3-5-8-20)35-26(15-21)38-16-23-22(28(38)39)9-6-10-24(23)29(30,31)32/h3-10,14-15,18-19H,11-13,16-17H2,1-2H3,(H,33,35)
• InChIKey: WKRSTIYZYIAPKO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349847) is 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(Cc1nncn1C)c1cc(NCCOCc2ccccc2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is WKRSTIYZYIAPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-19(13-27-36-34-18-37(27)2)21-14-25(33-11-12-40-17-20-7-4-3-5-8-20)35-26(15-21)38-16-23-22(28(38)39)9-6-10-24(23)29(30,31)32/h3-10,14-15,18-19H,11-13,16-17H2,1-2H3,(H,33,35).

What are the key properties of 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 550.59 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(2-phenylmethoxyethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).