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

C26H26F3N5O2 — CID 167404250

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

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-pyrrolidin-3-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 167404250) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-pyrrolidin-3-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-pyrrolidin-3-yl-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 167404250
• Molecular Formula: C26H26F3N5O2
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.20
• IUPAC Name: 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-pyrrolidin-3-yl-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCNC5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C26H26F3N5O2/c1-33-15-31-32-23(33)10-25(13-36-14-25)18-3-2-4-19(9-18)34-12-21-20(24(34)35)7-17(16-5-6-30-11-16)8-22(21)26(27,28)29/h2-4,7-9,15-16,30H,5-6,10-14H2,1H3
• InChIKey: RTGSWZFJVLLAOD-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-pyrrolidin-3-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 167404250) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-pyrrolidin-3-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-pyrrolidin-3-yl-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCNC5)cc4C(F)(F)F)C3=O)c2)COC1.

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

The InChIKey is RTGSWZFJVLLAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-33-15-31-32-23(33)10-25(13-36-14-25)18-3-2-4-19(9-18)34-12-21-20(24(34)35)7-17(16-5-6-30-11-16)8-22(21)26(27,28)29/h2-4,7-9,15-16,30H,5-6,10-14H2,1H3.

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

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-pyrrolidin-3-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 497.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-pyrrolidin-3-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 167404250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).