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

C40H41F3N2O6 — CID 23863665

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

tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23863665) has the molecular formula C40H41F3N2O6 and a molecular weight of 702.77 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[[3-(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-(4-phenylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23863665
• Molecular Formula: C40H41F3N2O6
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.29
• IUPAC Name: tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2cccc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H41F3N2O6/c1-38(2,3)51-34(47)21-22-39(37(48)44-26-27-9-7-12-32(25-27)40(41,42)43)35(30-15-13-29(14-16-30)28-10-5-4-6-11-28)50-36(45-39)31-17-19-33(20-18-31)49-24-8-23-46/h4-7,9-20,25,35,46H,8,21-24,26H2,1-3H3,(H,44,48)/t35-,39-/m1/s1
• InChIKey: YJWKUBVCBGSFIS-JGBHCADMSA-N
• XLogP: 7.83
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-phenylphenyl)-4-[[3-(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-(4-phenylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23863665) is tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[[3-(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-(4-phenylphenyl)-4-[[3-(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-(4-phenylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2cccc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is YJWKUBVCBGSFIS-JGBHCADMSA-N. The full InChI is InChI=1S/C40H41F3N2O6/c1-38(2,3)51-34(47)21-22-39(37(48)44-26-27-9-7-12-32(25-27)40(41,42)43)35(30-15-13-29(14-16-30)28-10-5-4-6-11-28)50-36(45-39)31-17-19-33(20-18-31)49-24-8-23-46/h4-7,9-20,25,35,46H,8,21-24,26H2,1-3H3,(H,44,48)/t35-,39-/m1/s1.

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

tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 702.77 g/mol, XLogP of 7.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23863665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).