[(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate

C22H24BrF3N2O3 — CID 90136046

About [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate

[(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate (PubChem CID 90136046) has the molecular formula C22H24BrF3N2O3 and a molecular weight of 501.34 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate
• PubChem CID: 90136046
• Molecular Formula: C22H24BrF3N2O3
• Molecular Weight: 501.34 g/mol
• Exact Mass: 500.09
• IUPAC Name: [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate
• SMILES: COc1cccc(C2CCCN(C[C@H](OC(=O)Nc3ccc(Br)cc3)C(F)(F)F)C2)c1
• InChI: InChI=1S/C22H24BrF3N2O3/c1-30-19-6-2-4-15(12-19)16-5-3-11-28(13-16)14-20(22(24,25)26)31-21(29)27-18-9-7-17(23)8-10-18/h2,4,6-10,12,16,20H,3,5,11,13-14H2,1H3,(H,27,29)/t16?,20-/m0/s1
• InChIKey: ZASALWOHXNYETQ-FZCLLLDFSA-N
• XLogP: 5.82
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.34
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate (CID 90136046) is [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate.

What is the SMILES notation for [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate?

The canonical SMILES for [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate is COc1cccc(C2CCCN(C[C@H](OC(=O)Nc3ccc(Br)cc3)C(F)(F)F)C2)c1.

What is the InChIKey of [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate?

The InChIKey is ZASALWOHXNYETQ-FZCLLLDFSA-N. The full InChI is InChI=1S/C22H24BrF3N2O3/c1-30-19-6-2-4-15(12-19)16-5-3-11-28(13-16)14-20(22(24,25)26)31-21(29)27-18-9-7-17(23)8-10-18/h2,4,6-10,12,16,20H,3,5,11,13-14H2,1H3,(H,27,29)/t16?,20-/m0/s1.

What are the key properties of [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate?

[(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate has a molecular weight of 501.34 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1,1-trifluoro-3-[3-(3-methoxyphenyl)piperidin-1-yl]propan-2-yl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 90136046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).