[4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol

C37H31F9N2O4 — CID 143436419

About [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol

[4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol (PubChem CID 143436419) has the molecular formula C37H31F9N2O4 and a molecular weight of 738.65 g/mol. Its IUPAC name is [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol.

Molecular Properties

• Compound Name: [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol
• PubChem CID: 143436419
• Molecular Formula: C37H31F9N2O4
• Molecular Weight: 738.65 g/mol
• Exact Mass: 738.21
• IUPAC Name: [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol
• SMILES: COc1ccc(-c2ccc(C(O)OC)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C)on1
• InChI: InChI=1S/C37H31F9N2O4/c1-20-11-24(34(49)51-4)5-8-29(20)23-6-10-32(50-3)31(16-23)30-9-7-26(35(38,39)40)15-25(30)19-48(33-12-21(2)52-47-33)18-22-13-27(36(41,42)43)17-28(14-22)37(44,45)46/h5-17,34,49H,18-19H2,1-4H3
• InChIKey: KAZGYJRSRCDOFW-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 67.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.65
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol?

The IUPAC name of [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol (CID 143436419) is [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol.

What is the SMILES notation for [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol?

The canonical SMILES for [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol is COc1ccc(-c2ccc(C(O)OC)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C)on1.

What is the InChIKey of [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol?

The InChIKey is KAZGYJRSRCDOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F9N2O4/c1-20-11-24(34(49)51-4)5-8-29(20)23-6-10-32(50-3)31(16-23)30-9-7-26(35(38,39)40)15-25(30)19-48(33-12-21(2)52-47-33)18-22-13-27(36(41,42)43)17-28(14-22)37(44,45)46/h5-17,34,49H,18-19H2,1-4H3.

What are the key properties of [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol?

[4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol has a molecular weight of 738.65 g/mol, XLogP of 10.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylphenyl]-methoxymethanol is sourced from PubChem (CID 143436419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).