methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

C23H21F3N4O4 — CID 52936953

IUPACmethyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H21F3N4O4/c1-33-22(32)30-13-11-29(12-14-30)17-9-7-16(8-10-17)27-20(31)18-19(23(24,25)26)34-21(28-18)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,27,31)
InChIKeyREVVEZOXOUZNSG-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.50
Rot. Bonds4

About methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 52936953) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID52936953
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Namemethyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H21F3N4O4/c1-33-22(32)30-13-11-29(12-14-30)17-9-7-16(8-10-17)27-20(31)18-19(23(24,25)26)34-21(28-18)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,27,31)
InChIKeyREVVEZOXOUZNSG-UHFFFAOYSA-N
XLogP4.50
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (CID 52936953) is methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is REVVEZOXOUZNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-33-22(32)30-13-11-29(12-14-30)17-9-7-16(8-10-17)27-20(31)18-19(23(24,25)26)34-21(28-18)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,27,31).
What are the key properties of methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 474.44 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 52936953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).