tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate

C35H39F3N2O7 — CID 23920231

About tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23920231) has the molecular formula C35H39F3N2O7 and a molecular weight of 656.70 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23920231
• Molecular Formula: C35H39F3N2O7
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.27
• IUPAC Name: tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(CCC(=O)OC(C)(C)C)C(=O)NCc2ccccc2C(F)(F)F)c1
• InChI: InChI=1S/C35H39F3N2O7/c1-33(2,3)47-29(42)17-18-34(32(43)39-22-25-9-5-6-12-28(25)35(36,37)38)30(24-10-7-11-27(21-24)44-4)46-31(40-34)23-13-15-26(16-14-23)45-20-8-19-41/h5-7,9-16,21,30,41H,8,17-20,22H2,1-4H3,(H,39,43)/t30-,34-/m1/s1
• InChIKey: VUMASJPSWSHMGU-KAODMTDESA-N
• XLogP: 6.17
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
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 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23920231) is tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(CCC(=O)OC(C)(C)C)C(=O)NCc2ccccc2C(F)(F)F)c1.

What is the InChIKey of tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is VUMASJPSWSHMGU-KAODMTDESA-N. The full InChI is InChI=1S/C35H39F3N2O7/c1-33(2,3)47-29(42)17-18-34(32(43)39-22-25-9-5-6-12-28(25)35(36,37)38)30(24-10-7-11-27(21-24)44-4)46-31(40-34)23-13-15-26(16-14-23)45-20-8-19-41/h5-7,9-16,21,30,41H,8,17-20,22H2,1-4H3,(H,39,43)/t30-,34-/m1/s1.

What are the key properties of tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 656.70 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23920231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).