tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C36H50F3N3O5 — CID 76825382

IUPACtert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)C(C(C)(C)C)C1
InChIInChI=1S/C36H50F3N3O5/c1-8-45-29-12-10-9-11-28(29)32(26-13-15-27(16-14-26)46-36(37,38)39)41-21-22-42(30(24-41)34(2,3)4)31(43)23-25-17-19-40(20-18-25)33(44)47-35(5,6)7/h9-16,25,30,32H,8,17-24H2,1-7H3
InChIKeyXZTHCDGICAWZEI-UHFFFAOYSA-N
MW661.81 g/mol
LogP7.67
Rot. Bonds8

About tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 76825382) has the molecular formula C36H50F3N3O5 and a molecular weight of 661.81 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID76825382
Molecular FormulaC36H50F3N3O5
Molecular Weight661.81 g/mol
Exact Mass661.37
IUPAC Nametert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)C(C(C)(C)C)C1
InChIInChI=1S/C36H50F3N3O5/c1-8-45-29-12-10-9-11-28(29)32(26-13-15-27(16-14-26)46-36(37,38)39)41-21-22-42(30(24-41)34(2,3)4)31(43)23-25-17-19-40(20-18-25)33(44)47-35(5,6)7/h9-16,25,30,32H,8,17-24H2,1-7H3
InChIKeyXZTHCDGICAWZEI-UHFFFAOYSA-N
XLogP7.67
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 76825382) is tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CCOc1ccccc1C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)C(C(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is XZTHCDGICAWZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F3N3O5/c1-8-45-29-12-10-9-11-28(29)32(26-13-15-27(16-14-26)46-36(37,38)39)41-21-22-42(30(24-41)34(2,3)4)31(43)23-25-17-19-40(20-18-25)33(44)47-35(5,6)7/h9-16,25,30,32H,8,17-24H2,1-7H3.
What are the key properties of tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 661.81 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-tert-butyl-4-[(2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 76825382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).