(4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid

C59H56ClF3N4O11 — CID 91286534

About (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid

(4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid (PubChem CID 91286534) has the molecular formula C59H56ClF3N4O11 and a molecular weight of 1089.56 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid
• PubChem CID: 91286534
• Molecular Formula: C59H56ClF3N4O11
• Molecular Weight: 1089.56 g/mol
• Exact Mass: 1088.36
• IUPAC Name: (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid
• SMILES: CCN(Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1)C(=O)OCc1ccc(Cl)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)OCc2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H27F3N2O7.C29H29ClN2O4/c1-20-26(34-28(41-20)23-5-3-2-4-6-23)15-16-39-24-11-7-21(8-12-24)17-35(18-27(36)37)29(38)40-19-22-9-13-25(14-10-22)42-30(31,32)33;1-3-32(29(33)35-20-22-12-14-25(30)15-13-22)19-23-8-7-11-26(18-23)34-17-16-27-21(2)36-28(31-27)24-9-5-4-6-10-24/h2-14H,15-19H2,1H3,(H,36,37);4-15,18H,3,16-17,19-20H2,1-2H3
• InChIKey: LQABYWJVMSXGCC-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 176.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.56
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid?

The IUPAC name of (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid (CID 91286534) is (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid.

What is the SMILES notation for (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid?

The canonical SMILES for (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid is CCN(Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1)C(=O)OCc1ccc(Cl)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)OCc2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid?

The InChIKey is LQABYWJVMSXGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O7.C29H29ClN2O4/c1-20-26(34-28(41-20)23-5-3-2-4-6-23)15-16-39-24-11-7-21(8-12-24)17-35(18-27(36)37)29(38)40-19-22-9-13-25(14-10-22)42-30(31,32)33;1-3-32(29(33)35-20-22-12-14-25(30)15-13-22)19-23-8-7-11-26(18-23)34-17-16-27-21(2)36-28(31-27)24-9-5-4-6-10-24/h2-14H,15-19H2,1H3,(H,36,37);4-15,18H,3,16-17,19-20H2,1-2H3.

What are the key properties of (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid?

(4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid has a molecular weight of 1089.56 g/mol, XLogP of 13.48, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)methyl N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]carbamate;2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]amino]acetic acid is sourced from PubChem (CID 91286534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).