3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one

C31H36F4N4O2 — CID 139350993

About 3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one

3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one (PubChem CID 139350993) has the molecular formula C31H36F4N4O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is 3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one
• PubChem CID: 139350993
• Molecular Formula: C31H36F4N4O2
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.28
• IUPAC Name: 3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one
• SMILES: CCCCC(CC)C1(CC)c2c(cccc2C(F)(F)F)C(=O)N1c1cccc(C2([C@@H](F)c3nncn3C)COC2)c1
• InChI: InChI=1S/C31H36F4N4O2/c1-5-8-11-20(6-2)30(7-3)25-23(14-10-15-24(25)31(33,34)35)28(40)39(30)22-13-9-12-21(16-22)29(17-41-18-29)26(32)27-37-36-19-38(27)4/h9-10,12-16,19-20,26H,5-8,11,17-18H2,1-4H3/t20?,26-,30?/m0/s1
• InChIKey: VWHMLMPJLPHGHP-HXLWKALISA-N
• XLogP: 7.29
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one (CID 139350993) is 3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one.

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

The canonical SMILES for 3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one is CCCCC(CC)C1(CC)c2c(cccc2C(F)(F)F)C(=O)N1c1cccc(C2([C@@H](F)c3nncn3C)COC2)c1.

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

The InChIKey is VWHMLMPJLPHGHP-HXLWKALISA-N. The full InChI is InChI=1S/C31H36F4N4O2/c1-5-8-11-20(6-2)30(7-3)25-23(14-10-15-24(25)31(33,34)35)28(40)39(30)22-13-9-12-21(16-22)29(17-41-18-29)26(32)27-37-36-19-38(27)4/h9-10,12-16,19-20,26H,5-8,11,17-18H2,1-4H3/t20?,26-,30?/m0/s1.

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

3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one has a molecular weight of 572.65 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-heptan-3-yl-4-(trifluoromethyl)isoindol-1-one is sourced from PubChem (CID 139350993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).