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

C28H29F4N5O2 — CID 139349682

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

2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349682) has the molecular formula C28H29F4N5O2 and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139349682
• Molecular Formula: C28H29F4N5O2
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCCCC5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H29F4N5O2/c1-35-17-33-34-25(35)24(29)27(15-39-16-27)19-6-5-7-20(12-19)37-14-22-21(26(37)38)10-18(11-23(22)28(30,31)32)13-36-8-3-2-4-9-36/h5-7,10-12,17,24H,2-4,8-9,13-16H2,1H3/t24-/m0/s1
• InChIKey: WBEKATYRYKSDKR-DEOSSOPVSA-N
• XLogP: 4.96
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349682) is 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCCCC5)cc4C(F)(F)F)C3=O)c2)COC1.

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

The InChIKey is WBEKATYRYKSDKR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29F4N5O2/c1-35-17-33-34-25(35)24(29)27(15-39-16-27)19-6-5-7-20(12-19)37-14-22-21(26(37)38)10-18(11-23(22)28(30,31)32)13-36-8-3-2-4-9-36/h5-7,10-12,17,24H,2-4,8-9,13-16H2,1H3/t24-/m0/s1.

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

2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 543.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).