tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid

C47H43Cl2F3N12O6 — CID 159722891

About tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid

tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 159722891) has the molecular formula C47H43Cl2F3N12O6 and a molecular weight of 999.84 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 159722891
• Molecular Formula: C47H43Cl2F3N12O6
• Molecular Weight: 999.84 g/mol
• Exact Mass: 998.28
• IUPAC Name: tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-].N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-].O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H25ClN6O3.C20H17ClN6O.C2HF3O2/c1-25(2,3)35-24(33)28-21(13-17-7-5-4-6-8-17)23-11-9-18(15-32(23)34)20-14-19(26)10-12-22(20)31-16-27-29-30-31;21-16-7-9-19(26-13-23-24-25-26)17(11-16)15-6-8-20(27(28)12-15)18(22)10-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h4-12,14-16,21H,13H2,1-3H3,(H,28,33);1-9,11-13,18H,10,22H2;(H,6,7)/t21-;18-;/m00./s1
• InChIKey: OXEMANSKQQMOHU-SVMNOAKXSA-N
• XLogP: 7.92
• TPSA: 242.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.84
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid (CID 159722891) is tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-].N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2-n2cnnn2)c[n+]1[O-].O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid?

The InChIKey is OXEMANSKQQMOHU-SVMNOAKXSA-N. The full InChI is InChI=1S/C25H25ClN6O3.C20H17ClN6O.C2HF3O2/c1-25(2,3)35-24(33)28-21(13-17-7-5-4-6-8-17)23-11-9-18(15-32(23)34)20-14-19(26)10-12-22(20)31-16-27-29-30-31;21-16-7-9-19(26-13-23-24-25-26)17(11-16)15-6-8-20(27(28)12-15)18(22)10-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h4-12,14-16,21H,13H2,1-3H3,(H,28,33);1-9,11-13,18H,10,22H2;(H,6,7)/t21-;18-;/m00./s1.

What are the key properties of tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid?

tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 999.84 g/mol, XLogP of 7.92, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]carbamate;(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159722891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).