tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate

C30H36F6N4O6 — CID 170193167

About tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate

tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate (PubChem CID 170193167) has the molecular formula C30H36F6N4O6 and a molecular weight of 662.63 g/mol. Its IUPAC name is tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate
• PubChem CID: 170193167
• Molecular Formula: C30H36F6N4O6
• Molecular Weight: 662.63 g/mol
• Exact Mass: 662.25
• IUPAC Name: tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate
• SMILES: C[C@H](O)CCCCCC[C@@](OCc1ccccc1)(c1nnc(-c2[nH]c(=O)c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)o1)C(F)(F)F
• InChI: InChI=1S/C30H36F6N4O6/c1-18(41)12-8-5-6-11-15-28(30(34,35)36,44-17-19-13-9-7-10-14-19)25-40-39-24(45-25)22-21(37-26(43)46-27(2,3)4)16-20(23(42)38-22)29(31,32)33/h7,9-10,13-14,16,18,41H,5-6,8,11-12,15,17H2,1-4H3,(H,37,43)(H,38,42)/t18-,28+/m0/s1
• InChIKey: NQVCEYCGYQOYNA-XDBZFTIUSA-N
• XLogP: 7.49
• TPSA: 139.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.63
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate (CID 170193167) is tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate is C[C@H](O)CCCCCC[C@@](OCc1ccccc1)(c1nnc(-c2[nH]c(=O)c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)o1)C(F)(F)F.

What is the InChIKey of tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate?

The InChIKey is NQVCEYCGYQOYNA-XDBZFTIUSA-N. The full InChI is InChI=1S/C30H36F6N4O6/c1-18(41)12-8-5-6-11-15-28(30(34,35)36,44-17-19-13-9-7-10-14-19)25-40-39-24(45-25)22-21(37-26(43)46-27(2,3)4)16-20(23(42)38-22)29(31,32)33/h7,9-10,13-14,16,18,41H,5-6,8,11-12,15,17H2,1-4H3,(H,37,43)(H,38,42)/t18-,28+/m0/s1.

What are the key properties of tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate?

tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate has a molecular weight of 662.63 g/mol, XLogP of 7.49, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate is sourced from PubChem (CID 170193167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).