2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H29F4N5O3 — CID 164869331

About 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869331) has the molecular formula C28H29F4N5O3 and a molecular weight of 559.56 g/mol. Its IUPAC name is 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869331
• Molecular Formula: C28H29F4N5O3
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.22
• IUPAC Name: 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC(CCO)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H29F4N5O3/c1-35-16-33-34-25(35)24(29)27(14-40-15-27)19-3-2-4-20(9-19)37-13-22-21(26(37)39)7-18(8-23(22)28(30,31)32)12-36-10-17(11-36)5-6-38/h2-4,7-9,16-17,24,38H,5-6,10-15H2,1H3/t24-/m1/s1
• InChIKey: SMNYGCCZHBOBIJ-XMMPIXPASA-N
• XLogP: 3.79
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869331) is 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC(CCO)C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is SMNYGCCZHBOBIJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29F4N5O3/c1-35-16-33-34-25(35)24(29)27(14-40-15-27)19-3-2-4-20(9-19)37-13-22-21(26(37)39)7-18(8-23(22)28(30,31)32)12-36-10-17(11-36)5-6-38/h2-4,7-9,16-17,24,38H,5-6,10-15H2,1H3/t24-/m1/s1.

What are the key properties of 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 559.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).