(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C22H21ClF3N3O2S — CID 92667739

About (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 92667739) has the molecular formula C22H21ClF3N3O2S and a molecular weight of 483.94 g/mol. Its IUPAC name is (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 92667739
• Molecular Formula: C22H21ClF3N3O2S
• Molecular Weight: 483.94 g/mol
• Exact Mass: 483.10
• IUPAC Name: (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
• SMILES: CCOc1ccc2nc(N3CCC[C@@H](C(=O)Nc4cc(C(F)(F)F)ccc4Cl)C3)sc2c1
• InChI: InChI=1S/C22H21ClF3N3O2S/c1-2-31-15-6-8-17-19(11-15)32-21(28-17)29-9-3-4-13(12-29)20(30)27-18-10-14(22(24,25)26)5-7-16(18)23/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,27,30)/t13-/m1/s1
• InChIKey: YKIIEAXTFIDOKM-CYBMUJFWSA-N
• XLogP: 6.22
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.94
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 92667739) is (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is CCOc1ccc2nc(N3CCC[C@@H](C(=O)Nc4cc(C(F)(F)F)ccc4Cl)C3)sc2c1.

What is the InChIKey of (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

The InChIKey is YKIIEAXTFIDOKM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2S/c1-2-31-15-6-8-17-19(11-15)32-21(28-17)29-9-3-4-13(12-29)20(30)27-18-10-14(22(24,25)26)5-7-16(18)23/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,27,30)/t13-/m1/s1.

What are the key properties of (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?

(3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 483.94 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92667739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).