1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide

C21H20ClF3N4O2 — CID 55958868

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide (PubChem CID 55958868) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide
• PubChem CID: 55958868
• Molecular Formula: C21H20ClF3N4O2
• Molecular Weight: 452.86 g/mol
• Exact Mass: 452.12
• IUPAC Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide
• SMILES: CCc1nc2cc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2o1
• InChI: InChI=1S/C21H20ClF3N4O2/c1-2-18-28-16-10-14(3-4-17(16)31-18)27-20(30)12-5-7-29(8-6-12)19-15(22)9-13(11-26-19)21(23,24)25/h3-4,9-12H,2,5-8H2,1H3,(H,27,30)
• InChIKey: IJTKMJOACXZVTF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.86
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide (CID 55958868) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide is CCc1nc2cc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc2o1.

What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide?

The InChIKey is IJTKMJOACXZVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-2-18-28-16-10-14(3-4-17(16)31-18)27-20(30)12-5-7-29(8-6-12)19-15(22)9-13(11-26-19)21(23,24)25/h3-4,9-12H,2,5-8H2,1H3,(H,27,30).

What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide?

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide has a molecular weight of 452.86 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-ethyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55958868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).