tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane

C26H35F5N4O5 — CID 162726662

About tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane

tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane (PubChem CID 162726662) has the molecular formula C26H35F5N4O5 and a molecular weight of 578.58 g/mol. Its IUPAC name is tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane
• PubChem CID: 162726662
• Molecular Formula: C26H35F5N4O5
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.25
• IUPAC Name: tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane
• SMILES: C=CCCC(O)(c1nnc(-c2nc(O[C@H](C)CC=C)c(C(F)F)cc2NC(=O)OC(C)(C)C)o1)C(F)(F)F.CC
• InChI: InChI=1S/C24H29F5N4O5.C2H6/c1-7-9-11-23(35,24(27,28)29)20-33-32-19(37-20)16-15(30-21(34)38-22(4,5)6)12-14(17(25)26)18(31-16)36-13(3)10-8-2;1-2/h7-8,12-13,17,35H,1-2,9-11H2,3-6H3,(H,30,34);1-2H3/t13-,23?;/m1./s1
• InChIKey: DOXWNQWEQRKOAM-WKUMMHLWSA-N
• XLogP: 7.50
• TPSA: 119.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane (CID 162726662) is tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane is C=CCCC(O)(c1nnc(-c2nc(O[C@H](C)CC=C)c(C(F)F)cc2NC(=O)OC(C)(C)C)o1)C(F)(F)F.CC.

What is the InChIKey of tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane?

The InChIKey is DOXWNQWEQRKOAM-WKUMMHLWSA-N. The full InChI is InChI=1S/C24H29F5N4O5.C2H6/c1-7-9-11-23(35,24(27,28)29)20-33-32-19(37-20)16-15(30-21(34)38-22(4,5)6)12-14(17(25)26)18(31-16)36-13(3)10-8-2;1-2/h7-8,12-13,17,35H,1-2,9-11H2,3-6H3,(H,30,34);1-2H3/t13-,23?;/m1./s1.

What are the key properties of tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane?

tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane has a molecular weight of 578.58 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane is sourced from PubChem (CID 162726662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).