tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate

C28H30F6N4O8 — CID 170122815

About tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate

tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate (PubChem CID 170122815) has the molecular formula C28H30F6N4O8 and a molecular weight of 664.56 g/mol. Its IUPAC name is tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
• PubChem CID: 170122815
• Molecular Formula: C28H30F6N4O8
• Molecular Weight: 664.56 g/mol
• Exact Mass: 664.20
• IUPAC Name: tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
• SMILES: COC(O)c1nc(-c2nnc(C(COCCC=O)(OCc3ccccc3)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C28H30F6N4O8/c1-25(2,3)46-24(41)35-18-13-17(27(29,30)31)19(22(40)42-4)36-20(18)21-37-38-23(45-21)26(28(32,33)34,15-43-12-8-11-39)44-14-16-9-6-5-7-10-16/h5-7,9-11,13,22,40H,8,12,14-15H2,1-4H3,(H,35,41)
• InChIKey: FOVQZSABUHNNME-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 155.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.56
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate (CID 170122815) is tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate is COC(O)c1nc(-c2nnc(C(COCCC=O)(OCc3ccccc3)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate?

The InChIKey is FOVQZSABUHNNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N4O8/c1-25(2,3)46-24(41)35-18-13-17(27(29,30)31)19(22(40)42-4)36-20(18)21-37-38-23(45-21)26(28(32,33)34,15-43-12-8-11-39)44-14-16-9-6-5-7-10-16/h5-7,9-11,13,22,40H,8,12,14-15H2,1-4H3,(H,35,41).

What are the key properties of tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate?

tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate has a molecular weight of 664.56 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 170122815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).