benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate

C28H30F4N6O2S — CID 166562355

About benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate

benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate (PubChem CID 166562355) has the molecular formula C28H30F4N6O2S and a molecular weight of 590.65 g/mol. Its IUPAC name is benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate
• PubChem CID: 166562355
• Molecular Formula: C28H30F4N6O2S
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.21
• IUPAC Name: benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(-c2nnc(CN(C)C(=O)OCc4ccccc4)s2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C28H30F4N6O2S/c1-36-12-11-22(20(29)14-36)33-21-9-6-10-23-19(21)13-24(38(23)17-28(30,31)32)26-35-34-25(41-26)15-37(2)27(39)40-16-18-7-4-3-5-8-18/h3-10,13,20,22,33H,11-12,14-17H2,1-2H3/t20-,22+/m0/s1
• InChIKey: DWANSGQLKJUNTF-RBBKRZOGSA-N
• XLogP: 5.94
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate (CID 166562355) is benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate is CN1CC[C@@H](Nc2cccc3c2cc(-c2nnc(CN(C)C(=O)OCc4ccccc4)s2)n3CC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate?

The InChIKey is DWANSGQLKJUNTF-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H30F4N6O2S/c1-36-12-11-22(20(29)14-36)33-21-9-6-10-23-19(21)13-24(38(23)17-28(30,31)32)26-35-34-25(41-26)15-37(2)27(39)40-16-18-7-4-3-5-8-18/h3-10,13,20,22,33H,11-12,14-17H2,1-2H3/t20-,22+/m0/s1.

What are the key properties of benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate?

benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate has a molecular weight of 590.65 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 166562355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).