2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C20H16F3N3OS — CID 139350467

About 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350467) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139350467
• Molecular Formula: C20H16F3N3OS
• Molecular Weight: 403.43 g/mol
• Exact Mass: 403.10
• IUPAC Name: 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CC(Cc1nncs1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C20H16F3N3OS/c1-12(8-18-25-24-11-28-18)13-4-2-5-14(9-13)26-10-16-15(19(26)27)6-3-7-17(16)20(21,22)23/h2-7,9,11-12H,8,10H2,1H3
• InChIKey: ZXDUNMAAQFZBCN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.43
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350467) is 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CC(Cc1nncs1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is ZXDUNMAAQFZBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-12(8-18-25-24-11-28-18)13-4-2-5-14(9-13)26-10-16-15(19(26)27)6-3-7-17(16)20(21,22)23/h2-7,9,11-12H,8,10H2,1H3.

What are the key properties of 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 403.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).