tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

C25H29F3N2O6 — CID 69095725

IUPACtert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1cccc(OC)c1C1CN(C(=O)OC(C)(C)C)CC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H29F3N2O6/c1-24(2,3)36-23(32)29-14-18(22-19(33-4)7-6-8-20(22)34-5)30(21(31)15-29)13-16-9-11-17(12-10-16)35-25(26,27)28/h6-12,18H,13-15H2,1-5H3
InChIKeySFCSDBVVQFAEQD-UHFFFAOYSA-N
MW510.51 g/mol
LogP4.92
Rot. Bonds6

About tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 69095725) has the molecular formula C25H29F3N2O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID69095725
Molecular FormulaC25H29F3N2O6
Molecular Weight510.51 g/mol
Exact Mass510.20
IUPAC Nametert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1cccc(OC)c1C1CN(C(=O)OC(C)(C)C)CC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H29F3N2O6/c1-24(2,3)36-23(32)29-14-18(22-19(33-4)7-6-8-20(22)34-5)30(21(31)15-29)13-16-9-11-17(12-10-16)35-25(26,27)28/h6-12,18H,13-15H2,1-5H3
InChIKeySFCSDBVVQFAEQD-UHFFFAOYSA-N
XLogP4.92
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (CID 69095725) is tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is COc1cccc(OC)c1C1CN(C(=O)OC(C)(C)C)CC(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SFCSDBVVQFAEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O6/c1-24(2,3)36-23(32)29-14-18(22-19(33-4)7-6-8-20(22)34-5)30(21(31)15-29)13-16-9-11-17(12-10-16)35-25(26,27)28/h6-12,18H,13-15H2,1-5H3.
What are the key properties of tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 510.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,6-dimethoxyphenyl)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 69095725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).