2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C30H27ClF3N3O5 — CID 90428623

About 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 90428623) has the molecular formula C30H27ClF3N3O5 and a molecular weight of 602.01 g/mol. Its IUPAC name is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 90428623
• Molecular Formula: C30H27ClF3N3O5
• Molecular Weight: 602.01 g/mol
• Exact Mass: 601.16
• IUPAC Name: 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• SMILES: Cc1noc(-c2ccc(CNC(Cc3ccc(C(F)(F)F)cc3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C30H27ClF3N3O5/c1-17-26(36-29(40)41-18(2)23-5-3-4-6-24(23)31)27(42-37-17)21-11-7-20(8-12-21)16-35-25(28(38)39)15-19-9-13-22(14-10-19)30(32,33)34/h3-14,18,25,35H,15-16H2,1-2H3,(H,36,40)(H,38,39)
• InChIKey: XCLWZCYDJNBLCW-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.01
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 90428623) is 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is Cc1noc(-c2ccc(CNC(Cc3ccc(C(F)(F)F)cc3)C(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is XCLWZCYDJNBLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O5/c1-17-26(36-29(40)41-18(2)23-5-3-4-6-24(23)31)27(42-37-17)21-11-7-20(8-12-21)16-35-25(28(38)39)15-19-9-13-22(14-10-19)30(32,33)34/h3-14,18,25,35H,15-16H2,1-2H3,(H,36,40)(H,38,39).

What are the key properties of 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 602.01 g/mol, XLogP of 7.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 90428623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).