tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate

C22H20ClF3N6O3 — CID 155221567

About tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate

tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate (PubChem CID 155221567) has the molecular formula C22H20ClF3N6O3 and a molecular weight of 508.89 g/mol. Its IUPAC name is tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate
• PubChem CID: 155221567
• Molecular Formula: C22H20ClF3N6O3
• Molecular Weight: 508.89 g/mol
• Exact Mass: 508.12
• IUPAC Name: tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate
• SMILES: C[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ccc(C(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C22H20ClF3N6O3/c1-11(30-20-31-15-7-13(22(24,25)26)14(23)8-16(15)34-20)18-28-10-29-32(18)17-6-5-12(9-27-17)19(33)35-21(2,3)4/h5-11H,1-4H3,(H,30,31)/t11-/m0/s1
• InChIKey: LMIDWKNVPNIIMO-NSHDSACASA-N
• XLogP: 5.60
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.89
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate (CID 155221567) is tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate is C[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ccc(C(=O)OC(C)(C)C)cn1.

What is the InChIKey of tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

The InChIKey is LMIDWKNVPNIIMO-NSHDSACASA-N. The full InChI is InChI=1S/C22H20ClF3N6O3/c1-11(30-20-31-15-7-13(22(24,25)26)14(23)8-16(15)34-20)18-28-10-29-32(18)17-6-5-12(9-27-17)19(33)35-21(2,3)4/h5-11H,1-4H3,(H,30,31)/t11-/m0/s1.

What are the key properties of tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate has a molecular weight of 508.89 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 155221567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).