[4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

C23H22F3N3O5 — CID 25265446

IUPAC[4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C(CCN1CCN(C(=O)OCc2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C23H22F3N3O5/c24-23(25,26)17-4-1-15(2-5-17)14-33-22(32)29-11-9-28(10-12-29)8-7-19(30)16-3-6-18-20(13-16)34-21(31)27-18/h1-6,13H,7-12,14H2,(H,27,31)
InChIKeyREZMUTRMAHQGEK-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.67
Rot. Bonds6

About [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

[4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (PubChem CID 25265446) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
PubChem CID25265446
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
SMILESO=C(CCN1CCN(C(=O)OCc2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C23H22F3N3O5/c24-23(25,26)17-4-1-15(2-5-17)14-33-22(32)29-11-9-28(10-12-29)8-7-19(30)16-3-6-18-20(13-16)34-21(31)27-18/h1-6,13H,7-12,14H2,(H,27,31)
InChIKeyREZMUTRMAHQGEK-UHFFFAOYSA-N
XLogP3.67
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (CID 25265446) is [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is O=C(CCN1CCN(C(=O)OCc2ccc(C(F)(F)F)cc2)CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
The InChIKey is REZMUTRMAHQGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c24-23(25,26)17-4-1-15(2-5-17)14-33-22(32)29-11-9-28(10-12-29)8-7-19(30)16-3-6-18-20(13-16)34-21(31)27-18/h1-6,13H,7-12,14H2,(H,27,31).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate?
[4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate has a molecular weight of 477.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 25265446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).