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

C28H29F6N5O — CID 164869224

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

2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869224) has the molecular formula C28H29F6N5O and a molecular weight of 565.56 g/mol. Its IUPAC name is 2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869224
• Molecular Formula: C28H29F6N5O
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(C)N(C)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)CC(F)(F)C3)c1)C2=O
• InChI: InChI=1S/C28H29F6N5O/c1-16(2)37(3)11-17-8-20-21(22(9-17)28(32,33)34)12-39(25(20)40)19-7-5-6-18(10-19)26(13-27(30,31)14-26)23(29)24-36-35-15-38(24)4/h5-10,15-16,23H,11-14H2,1-4H3/t23-/m0/s1
• InChIKey: CBEVLUJKWZBHFN-QHCPKHFHSA-N
• XLogP: 6.21
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869224) is 2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)N(C)Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)CC(F)(F)C3)c1)C2=O.

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

The InChIKey is CBEVLUJKWZBHFN-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29F6N5O/c1-16(2)37(3)11-17-8-20-21(22(9-17)28(32,33)34)12-39(25(20)40)19-7-5-6-18(10-19)26(13-27(30,31)14-26)23(29)24-36-35-15-38(24)4/h5-10,15-16,23H,11-14H2,1-4H3/t23-/m0/s1.

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

2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 565.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-difluoro-1-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[methyl(propan-2-yl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).