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

C35H35BrF6N2O6 — CID 23948018

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

tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23948018) has the molecular formula C35H35BrF6N2O6 and a molecular weight of 773.56 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23948018
• Molecular Formula: C35H35BrF6N2O6
• Molecular Weight: 773.56 g/mol
• Exact Mass: 772.16
• IUPAC Name: tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C35H35BrF6N2O6/c1-32(2,3)50-28(46)13-14-33(31(47)43-20-21-17-24(34(37,38)39)19-25(18-21)35(40,41)42)29(22-5-9-26(36)10-6-22)49-30(44-33)23-7-11-27(12-8-23)48-16-4-15-45/h5-12,17-19,29,45H,4,13-16,20H2,1-3H3,(H,43,47)/t29-,33-/m1/s1
• InChIKey: DIHWOHGWMSRUBT-CYTLCNBWSA-N
• XLogP: 7.94
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.56
LogP ≤ 5	7.94
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)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23948018) is tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is DIHWOHGWMSRUBT-CYTLCNBWSA-N. The full InChI is InChI=1S/C35H35BrF6N2O6/c1-32(2,3)50-28(46)13-14-33(31(47)43-20-21-17-24(34(37,38)39)19-25(18-21)35(40,41)42)29(22-5-9-26(36)10-6-22)49-30(44-33)23-7-11-27(12-8-23)48-16-4-15-45/h5-12,17-19,29,45H,4,13-16,20H2,1-3H3,(H,43,47)/t29-,33-/m1/s1.

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

tert-butyl 3-[(4R,5R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 773.56 g/mol, XLogP of 7.94, 12 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)-4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23948018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).