tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate

C32H46F3N5O5 — CID 154661112

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate (PubChem CID 154661112) has the molecular formula C32H46F3N5O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate
• PubChem CID: 154661112
• Molecular Formula: C32H46F3N5O5
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.35
• IUPAC Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate
• SMILES: CCCCCCCCCc1ccc(-c2noc(C3CN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)n2)cc1C(F)(F)F
• InChI: InChI=1S/C32H46F3N5O5/c1-8-9-10-11-12-13-14-15-21-16-17-22(18-24(21)32(33,34)35)25-36-26(45-39-25)23-19-40(20-23)27(37-28(41)43-30(2,3)4)38-29(42)44-31(5,6)7/h16-18,23H,8-15,19-20H2,1-7H3,(H,37,38,41,42)
• InChIKey: FLJWGVXHFNGTGM-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate (CID 154661112) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate is CCCCCCCCCc1ccc(-c2noc(C3CN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)n2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate?

The InChIKey is FLJWGVXHFNGTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F3N5O5/c1-8-9-10-11-12-13-14-15-21-16-17-22(18-24(21)32(33,34)35)25-36-26(45-39-25)23-19-40(20-23)27(37-28(41)43-30(2,3)4)38-29(42)44-31(5,6)7/h16-18,23H,8-15,19-20H2,1-7H3,(H,37,38,41,42).

What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate?

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate has a molecular weight of 637.74 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[3-[3-[4-nonyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 154661112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).