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

C29H30F5N5O2 — CID 155190842

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

2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155190842) has the molecular formula C29H30F5N5O2 and a molecular weight of 575.58 g/mol. Its IUPAC name is 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 155190842
• Molecular Formula: C29H30F5N5O2
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.23
• IUPAC Name: 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C(F)F)COC4)c2)C3=O)C1
• InChI: InChI=1S/C29H30F5N5O2/c1-18-4-3-7-37(12-18)13-19-8-22-23(24(9-19)29(32,33)34)14-38(26(22)40)21-6-2-5-20(10-21)28(15-41-16-28)11-25-36-35-17-39(25)27(30)31/h2,5-6,8-10,17-18,27H,3-4,7,11-16H2,1H3/t18-/m0/s1
• InChIKey: IYZXSVYFGDRKFT-SFHVURJKSA-N
• XLogP: 5.59
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155190842) is 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C(F)F)COC4)c2)C3=O)C1.

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

The InChIKey is IYZXSVYFGDRKFT-SFHVURJKSA-N. The full InChI is InChI=1S/C29H30F5N5O2/c1-18-4-3-7-37(12-18)13-19-8-22-23(24(9-19)29(32,33)34)14-38(26(22)40)21-6-2-5-20(10-21)28(15-41-16-28)11-25-36-35-17-39(25)27(30)31/h2,5-6,8-10,17-18,27H,3-4,7,11-16H2,1H3/t18-/m0/s1.

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

2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 575.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155190842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).