tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate

C22H32ClF3N2O2 — CID 70883066

About tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 70883066) has the molecular formula C22H32ClF3N2O2 and a molecular weight of 448.96 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate
• PubChem CID: 70883066
• Molecular Formula: C22H32ClF3N2O2
• Molecular Weight: 448.96 g/mol
• Exact Mass: 448.21
• IUPAC Name: tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@](CCNC(C)(C)C(F)(F)F)(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C22H32ClF3N2O2/c1-19(2,3)30-18(29)28-14-6-11-21(15-28,16-7-9-17(23)10-8-16)12-13-27-20(4,5)22(24,25)26/h7-10,27H,6,11-15H2,1-5H3/t21-/m1/s1
• InChIKey: NNDDFIHEORYDKB-OAQYLSRUSA-N
• XLogP: 5.93
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.96
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate (CID 70883066) is tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@](CCNC(C)(C)C(F)(F)F)(c2ccc(Cl)cc2)C1.

What is the InChIKey of tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate?

The InChIKey is NNDDFIHEORYDKB-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H32ClF3N2O2/c1-19(2,3)30-18(29)28-14-6-11-21(15-28,16-7-9-17(23)10-8-16)12-13-27-20(4,5)22(24,25)26/h7-10,27H,6,11-15H2,1-5H3/t21-/m1/s1.

What are the key properties of tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate?

tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 448.96 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70883066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).