tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate

C31H35F3N6O4 — CID 86712649

IUPACtert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIInChI=1S/C31H35F3N6O4/c1-30(2,3)44-29(43)40-16-14-39(15-17-40)27(42)21-8-11-23(12-9-21)37-28-36-19-24(31(32,33)34)25(38-28)13-10-20-6-4-5-7-22(20)18-26(35)41/h4-9,11-12,19H,10,13-18H2,1-3H3,(H2,35,41)(H,36,37,38)
InChIKeyOISSECNCGUEPQO-UHFFFAOYSA-N
MW612.65 g/mol
LogP4.74
Rot. Bonds8

About tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 86712649) has the molecular formula C31H35F3N6O4 and a molecular weight of 612.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID86712649
Molecular FormulaC31H35F3N6O4
Molecular Weight612.65 g/mol
Exact Mass612.27
IUPAC Nametert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1
InChIInChI=1S/C31H35F3N6O4/c1-30(2,3)44-29(43)40-16-14-39(15-17-40)27(42)21-8-11-23(12-9-21)37-28-36-19-24(31(32,33)34)25(38-28)13-10-20-6-4-5-7-22(20)18-26(35)41/h4-9,11-12,19H,10,13-18H2,1-3H3,(H2,35,41)(H,36,37,38)
InChIKeyOISSECNCGUEPQO-UHFFFAOYSA-N
XLogP4.74
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate (CID 86712649) is tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is OISSECNCGUEPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O4/c1-30(2,3)44-29(43)40-16-14-39(15-17-40)27(42)21-8-11-23(12-9-21)37-28-36-19-24(31(32,33)34)25(38-28)13-10-20-6-4-5-7-22(20)18-26(35)41/h4-9,11-12,19H,10,13-18H2,1-3H3,(H2,35,41)(H,36,37,38).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 612.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 86712649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).