N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine

C34H33F6N5O5 — CID 163376942

About N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine

N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine (PubChem CID 163376942) has the molecular formula C34H33F6N5O5 and a molecular weight of 705.66 g/mol. Its IUPAC name is N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine
• PubChem CID: 163376942
• Molecular Formula: C34H33F6N5O5
• Molecular Weight: 705.66 g/mol
• Exact Mass: 705.24
• IUPAC Name: N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine
• SMILES: C=CCC(OCc1ccccc1)C(C)(C)Nc1nc(-c2nnc([C@@](CC=C)(OCc3ccccc3)C(F)(F)F)o2)c([N+](=O)[O-])cc1C(F)(F)F
• InChI: InChI=1S/C34H33F6N5O5/c1-5-13-26(48-20-22-14-9-7-10-15-22)31(3,4)42-28-24(33(35,36)37)19-25(45(46)47)27(41-28)29-43-44-30(50-29)32(18-6-2,34(38,39)40)49-21-23-16-11-8-12-17-23/h5-12,14-17,19,26H,1-2,13,18,20-21H2,3-4H3,(H,41,42)/t26?,32-/m1/s1
• InChIKey: TWEJXBUQSBKTDZ-WPNNEGNSSA-N
• XLogP: 8.96
• TPSA: 125.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.66
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine?

The IUPAC name of N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine (CID 163376942) is N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine.

What is the SMILES notation for N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine?

The canonical SMILES for N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine is C=CCC(OCc1ccccc1)C(C)(C)Nc1nc(-c2nnc([C@@](CC=C)(OCc3ccccc3)C(F)(F)F)o2)c([N+](=O)[O-])cc1C(F)(F)F.

What is the InChIKey of N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine?

The InChIKey is TWEJXBUQSBKTDZ-WPNNEGNSSA-N. The full InChI is InChI=1S/C34H33F6N5O5/c1-5-13-26(48-20-22-14-9-7-10-15-22)31(3,4)42-28-24(33(35,36)37)19-25(45(46)47)27(41-28)29-43-44-30(50-29)32(18-6-2,34(38,39)40)49-21-23-16-11-8-12-17-23/h5-12,14-17,19,26H,1-2,13,18,20-21H2,3-4H3,(H,41,42)/t26?,32-/m1/s1.

What are the key properties of N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine?

N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine has a molecular weight of 705.66 g/mol, XLogP of 8.96, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-3-phenylmethoxyhex-5-en-2-yl)-5-nitro-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine is sourced from PubChem (CID 163376942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).