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

C29H25F6N7O4 — CID 163376763

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

5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine (PubChem CID 163376763) has the molecular formula C29H25F6N7O4 and a molecular weight of 649.55 g/mol. Its IUPAC name is 5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine
• PubChem CID: 163376763
• Molecular Formula: C29H25F6N7O4
• Molecular Weight: 649.55 g/mol
• Exact Mass: 649.19
• IUPAC Name: 5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine
• SMILES: C=CCC[C@@](OCc1ccccc1)(c1nnc(-c2nc(NC(CC=C)c3ncccn3)c(C(F)(F)F)cc2[N+](=O)[O-])o1)C(F)(F)F
• InChI: InChI=1S/C29H25F6N7O4/c1-3-5-13-27(29(33,34)35,45-17-18-11-7-6-8-12-18)26-41-40-25(46-26)22-21(42(43)44)16-19(28(30,31)32)23(39-22)38-20(10-4-2)24-36-14-9-15-37-24/h3-4,6-9,11-12,14-16,20H,1-2,5,10,13,17H2,(H,38,39)/t20?,27-/m1/s1
• InChIKey: OJILEQQXGQSYPM-MQBBKVSDSA-N
• XLogP: 7.52
• TPSA: 141.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.55
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine?

The IUPAC name of 5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine (CID 163376763) is 5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine.

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

The canonical SMILES for 5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine is C=CCC[C@@](OCc1ccccc1)(c1nnc(-c2nc(NC(CC=C)c3ncccn3)c(C(F)(F)F)cc2[N+](=O)[O-])o1)C(F)(F)F.

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

The InChIKey is OJILEQQXGQSYPM-MQBBKVSDSA-N. The full InChI is InChI=1S/C29H25F6N7O4/c1-3-5-13-27(29(33,34)35,45-17-18-11-7-6-8-12-18)26-41-40-25(46-26)22-21(42(43)44)16-19(28(30,31)32)23(39-22)38-20(10-4-2)24-36-14-9-15-37-24/h3-4,6-9,11-12,14-16,20H,1-2,5,10,13,17H2,(H,38,39)/t20?,27-/m1/s1.

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

5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine has a molecular weight of 649.55 g/mol, XLogP of 7.52, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-(1-pyrimidin-2-ylbut-3-enyl)-3-(trifluoromethyl)-6-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]pyridin-2-amine is sourced from PubChem (CID 163376763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).