6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C24H22F5N5O — CID 164869212

About 6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869212) has the molecular formula C24H22F5N5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869212
• Molecular Formula: C24H22F5N5O
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.17
• IUPAC Name: 6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
• InChI: InChI=1S/C24H22F5N5O/c1-33-13-31-32-20(33)8-22(11-23(25,26)12-22)15-3-2-4-16(7-15)34-10-18-17(21(34)35)5-14(9-30)6-19(18)24(27,28)29/h2-7,13H,8-12,30H2,1H3
• InChIKey: NOUOCGOVHMQQMJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869212) is 6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1.

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

The InChIKey is NOUOCGOVHMQQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O/c1-33-13-31-32-20(33)8-22(11-23(25,26)12-22)15-3-2-4-16(7-15)34-10-18-17(21(34)35)5-14(9-30)6-19(18)24(27,28)29/h2-7,13H,8-12,30H2,1H3.

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

6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 491.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).