tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate

C18H23ClF3N3O3 — CID 127044172

IUPACtert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H23ClF3N3O3/c1-11-10-24(16(27)28-17(2,3)4)7-8-25(11)15(26)23-12-5-6-14(19)13(9-12)18(20,21)22/h5-6,9,11H,7-8,10H2,1-4H3,(H,23,26)
InChIKeyAKALWRVAVMYTRJ-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.83
Rot. Bonds1

About tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 127044172) has the molecular formula C18H23ClF3N3O3 and a molecular weight of 421.85 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate
PubChem CID127044172
Molecular FormulaC18H23ClF3N3O3
Molecular Weight421.85 g/mol
Exact Mass421.14
IUPAC Nametert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H23ClF3N3O3/c1-11-10-24(16(27)28-17(2,3)4)7-8-25(11)15(26)23-12-5-6-14(19)13(9-12)18(20,21)22/h5-6,9,11H,7-8,10H2,1-4H3,(H,23,26)
InChIKeyAKALWRVAVMYTRJ-UHFFFAOYSA-N
XLogP4.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate (CID 127044172) is tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is AKALWRVAVMYTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O3/c1-11-10-24(16(27)28-17(2,3)4)7-8-25(11)15(26)23-12-5-6-14(19)13(9-12)18(20,21)22/h5-6,9,11H,7-8,10H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 421.85 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 127044172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).