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

C27H28F3N5O2 — CID 164868926

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

2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868926) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164868926
• Molecular Formula: C27H28F3N5O2
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: 2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cc(CC3CCCC3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C27H28F3N5O2/c1-34-16-31-33-24(34)12-26(14-37-15-26)18-10-19(9-17-5-2-3-6-17)32-23(11-18)35-13-21-20(25(35)36)7-4-8-22(21)27(28,29)30/h4,7-8,10-11,16-17H,2-3,5-6,9,12-15H2,1H3
• InChIKey: RSLYRPZSKYMVPN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868926) is 2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cc(CC3CCCC3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1.

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

The InChIKey is RSLYRPZSKYMVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-34-16-31-33-24(34)12-26(14-37-15-26)18-10-19(9-17-5-2-3-6-17)32-23(11-18)35-13-21-20(25(35)36)7-4-8-22(21)27(28,29)30/h4,7-8,10-11,16-17H,2-3,5-6,9,12-15H2,1H3.

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

2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 511.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclopentylmethyl)-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).