benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

C29H32F4N6O3 — CID 166562346

About benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (PubChem CID 166562346) has the molecular formula C29H32F4N6O3 and a molecular weight of 588.61 g/mol. Its IUPAC name is benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
• PubChem CID: 166562346
• Molecular Formula: C29H32F4N6O3
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.25
• IUPAC Name: benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
• SMILES: CC(C)N1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)OCc4ccccc4)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C29H32F4N6O3/c1-18(2)38-12-11-23(21(30)15-38)35-22-9-6-10-24-20(22)13-25(39(24)17-29(31,32)33)27-36-26(42-37-27)14-34-28(40)41-16-19-7-4-3-5-8-19/h3-10,13,18,21,23,35H,11-12,14-17H2,1-2H3,(H,34,40)/t21-,23+/m0/s1
• InChIKey: GTOJMDJTVLTRGA-JTHBVZDNSA-N
• XLogP: 5.91
• TPSA: 97.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (CID 166562346) is benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.

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

The canonical SMILES for benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is CC(C)N1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)OCc4ccccc4)n2)n3CC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?

The InChIKey is GTOJMDJTVLTRGA-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H32F4N6O3/c1-18(2)38-12-11-23(21(30)15-38)35-22-9-6-10-24-20(22)13-25(39(24)17-29(31,32)33)27-36-26(42-37-27)14-34-28(40)41-16-19-7-4-3-5-8-19/h3-10,13,18,21,23,35H,11-12,14-17H2,1-2H3,(H,34,40)/t21-,23+/m0/s1.

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

benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate has a molecular weight of 588.61 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[3-[4-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 166562346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).