2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C30H37F3N6O — CID 164868976

About 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868976) has the molecular formula C30H37F3N6O and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164868976
• Molecular Formula: C30H37F3N6O
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.30
• IUPAC Name: 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(NC(C)C)cc(C3(Cc4nncn4C)CCC3)c1)C2=O
• InChI: InChI=1S/C30H37F3N6O/c1-5-9-34-16-20-10-24-25(26(11-20)30(31,32)33)17-39(28(24)40)23-13-21(12-22(14-23)36-19(2)3)29(7-6-8-29)15-27-37-35-18-38(27)4/h10-14,18-19,34,36H,5-9,15-17H2,1-4H3
• InChIKey: HCABCUSCHJDZQV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868976) is 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(NC(C)C)cc(C3(Cc4nncn4C)CCC3)c1)C2=O.

What is the InChIKey of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is HCABCUSCHJDZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O/c1-5-9-34-16-20-10-24-25(26(11-20)30(31,32)33)17-39(28(24)40)23-13-21(12-22(14-23)36-19(2)3)29(7-6-8-29)15-27-37-35-18-38(27)4/h10-14,18-19,34,36H,5-9,15-17H2,1-4H3.

What are the key properties of 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 554.66 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-5-(propan-2-ylamino)phenyl]-6-(propylaminomethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).