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

C30H32F5N5O — CID 175476247

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

2-[2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 175476247) has the molecular formula C30H32F5N5O and a molecular weight of 573.61 g/mol. Its IUPAC name is 2-[2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 175476247
• Molecular Formula: C30H32F5N5O
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.25
• IUPAC Name: 2-[2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1C1(Cc3nncn3C)CC(F)(F)C1)C2=O
• InChI: InChI=1S/C30H32F5N5O/c1-18(37-27(2)9-6-10-27)19-11-20-21(23(12-19)30(33,34)35)14-40(26(20)41)24-8-5-4-7-22(24)28(15-29(31,32)16-28)13-25-38-36-17-39(25)3/h4-5,7-8,11-12,17-18,37H,6,9-10,13-16H2,1-3H3
• InChIKey: NHWNULSGTSGMBL-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 175476247) is 2-[2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1C1(Cc3nncn3C)CC(F)(F)C1)C2=O.

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

The InChIKey is NHWNULSGTSGMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F5N5O/c1-18(37-27(2)9-6-10-27)19-11-20-21(23(12-19)30(33,34)35)14-40(26(20)41)24-8-5-4-7-22(24)28(15-29(31,32)16-28)13-25-38-36-17-39(25)3/h4-5,7-8,11-12,17-18,37H,6,9-10,13-16H2,1-3H3.

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

2-[2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 573.61 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 175476247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).