tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate

C20H29F3N2O3 — CID 53395085

IUPACtert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCOCC(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C20H29F3N2O3/c1-14-12-24(18(26)28-19(2,3)4)10-11-25(14)17(13-27-5)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,10-13H2,1-5H3
InChIKeyJOBAOQKTQRZNNY-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 53395085) has the molecular formula C20H29F3N2O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
PubChem CID53395085
Molecular FormulaC20H29F3N2O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Nametert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCOCC(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C20H29F3N2O3/c1-14-12-24(18(26)28-19(2,3)4)10-11-25(14)17(13-27-5)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,10-13H2,1-5H3
InChIKeyJOBAOQKTQRZNNY-UHFFFAOYSA-N
XLogP4.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate (CID 53395085) is tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate is COCC(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is JOBAOQKTQRZNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O3/c1-14-12-24(18(26)28-19(2,3)4)10-11-25(14)17(13-27-5)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 402.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 53395085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).