tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate

C33H48F3N5O6 — CID 154661122

IUPACtert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate
SMILESCCCCCCCCOc1ccc(-c2noc([C@@H]3CCCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C33H48F3N5O6/c1-8-9-10-11-12-13-19-44-25-17-16-22(20-24(25)33(34,35)36)26-37-27(47-40-26)23-15-14-18-41(21-23)28(38-29(42)45-31(2,3)4)39-30(43)46-32(5,6)7/h16-17,20,23H,8-15,18-19,21H2,1-7H3,(H,38,39,42,43)/t23-/m1/s1
InChIKeyHVGMGQFBOBYTOQ-HSZRJFAPSA-N
MW667.77 g/mol
LogP8.49
Rot. Bonds10

About tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate (PubChem CID 154661122) has the molecular formula C33H48F3N5O6 and a molecular weight of 667.77 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate
PubChem CID154661122
Molecular FormulaC33H48F3N5O6
Molecular Weight667.77 g/mol
Exact Mass667.36
IUPAC Nametert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate
SMILESCCCCCCCCOc1ccc(-c2noc([C@@H]3CCCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C33H48F3N5O6/c1-8-9-10-11-12-13-19-44-25-17-16-22(20-24(25)33(34,35)36)26-37-27(47-40-26)23-15-14-18-41(21-23)28(38-29(42)45-31(2,3)4)39-30(43)46-32(5,6)7/h16-17,20,23H,8-15,18-19,21H2,1-7H3,(H,38,39,42,43)/t23-/m1/s1
InChIKeyHVGMGQFBOBYTOQ-HSZRJFAPSA-N
XLogP8.49
TPSA128.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate (CID 154661122) is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate is CCCCCCCCOc1ccc(-c2noc([C@@H]3CCCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C3)n2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate?
The InChIKey is HVGMGQFBOBYTOQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H48F3N5O6/c1-8-9-10-11-12-13-19-44-25-17-16-22(20-24(25)33(34,35)36)26-37-27(47-40-26)23-15-14-18-41(21-23)28(38-29(42)45-31(2,3)4)39-30(43)46-32(5,6)7/h16-17,20,23H,8-15,18-19,21H2,1-7H3,(H,38,39,42,43)/t23-/m1/s1.
What are the key properties of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate?
tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate has a molecular weight of 667.77 g/mol, XLogP of 8.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3R)-3-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 154661122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).