(4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C35H28Br2F6N2O4 — CID 23836010

About (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23836010) has the molecular formula C35H28Br2F6N2O4 and a molecular weight of 814.41 g/mol. Its IUPAC name is (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23836010
• Molecular Formula: C35H28Br2F6N2O4
• Molecular Weight: 814.41 g/mol
• Exact Mass: 812.03
• IUPAC Name: (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C35H28Br2F6N2O4/c36-27-8-2-21(3-9-27)19-33(32(47)44-20-22-16-25(34(38,39)40)18-26(17-22)35(41,42)43)30(23-4-10-28(37)11-5-23)49-31(45-33)24-6-12-29(13-7-24)48-15-1-14-46/h2-13,16-18,30,46H,1,14-15,19-20H2,(H,44,47)/t30-,33-/m1/s1
• InChIKey: YWEKGRCULNKRDT-LXANVCGNSA-N
• XLogP: 8.83
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.41
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23836010) is (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

What is the InChIKey of (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is YWEKGRCULNKRDT-LXANVCGNSA-N. The full InChI is InChI=1S/C35H28Br2F6N2O4/c36-27-8-2-21(3-9-27)19-33(32(47)44-20-22-16-25(34(38,39)40)18-26(17-22)35(41,42)43)30(23-4-10-28(37)11-5-23)49-31(45-33)24-6-12-29(13-7-24)48-15-1-14-46/h2-13,16-18,30,46H,1,14-15,19-20H2,(H,44,47)/t30-,33-/m1/s1.

What are the key properties of (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 814.41 g/mol, XLogP of 8.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23836010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).