tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate

C21H23ClF3N5O4 — CID 168954024

IUPACtert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(-c3cc(C(F)(F)F)nc(Cl)n3)cn2)CC1
InChIInChI=1S/C21H23ClF3N5O4/c1-20(2,3)34-19(32)30-8-6-29(7-9-30)17(31)12-33-16-5-4-13(11-26-16)14-10-15(21(23,24)25)28-18(22)27-14/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyHNRVMGSQPXJKBG-UHFFFAOYSA-N
MW501.89 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate (PubChem CID 168954024) has the molecular formula C21H23ClF3N5O4 and a molecular weight of 501.89 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate
PubChem CID168954024
Molecular FormulaC21H23ClF3N5O4
Molecular Weight501.89 g/mol
Exact Mass501.14
IUPAC Nametert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(-c3cc(C(F)(F)F)nc(Cl)n3)cn2)CC1
InChIInChI=1S/C21H23ClF3N5O4/c1-20(2,3)34-19(32)30-8-6-29(7-9-30)17(31)12-33-16-5-4-13(11-26-16)14-10-15(21(23,24)25)28-18(22)27-14/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyHNRVMGSQPXJKBG-UHFFFAOYSA-N
XLogP3.67
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.89
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate (CID 168954024) is tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(-c3cc(C(F)(F)F)nc(Cl)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate?
The InChIKey is HNRVMGSQPXJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O4/c1-20(2,3)34-19(32)30-8-6-29(7-9-30)17(31)12-33-16-5-4-13(11-26-16)14-10-15(21(23,24)25)28-18(22)27-14/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate has a molecular weight of 501.89 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-pyridinyl]oxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).