tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C31H37F3N6O4 — CID 71229658

IUPACtert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)Cc1nccnc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H37F3N6O4/c1-5-43-27(41)18-26-25(35-14-15-36-26)11-10-24-23(31(32,33)34)19-37-28(39-24)38-22-8-6-20(7-9-22)21-12-16-40(17-13-21)29(42)44-30(2,3)4/h6-9,14-15,19,21H,5,10-13,16-18H2,1-4H3,(H,37,38,39)
InChIKeySNKGRSREHHBRNY-UHFFFAOYSA-N
MW614.67 g/mol
LogP6.03
Rot. Bonds9

About tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 71229658) has the molecular formula C31H37F3N6O4 and a molecular weight of 614.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID71229658
Molecular FormulaC31H37F3N6O4
Molecular Weight614.67 g/mol
Exact Mass614.28
IUPAC Nametert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)Cc1nccnc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H37F3N6O4/c1-5-43-27(41)18-26-25(35-14-15-36-26)11-10-24-23(31(32,33)34)19-37-28(39-24)38-22-8-6-20(7-9-22)21-12-16-40(17-13-21)29(42)44-30(2,3)4/h6-9,14-15,19,21H,5,10-13,16-18H2,1-4H3,(H,37,38,39)
InChIKeySNKGRSREHHBRNY-UHFFFAOYSA-N
XLogP6.03
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 71229658) is tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is CCOC(=O)Cc1nccnc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is SNKGRSREHHBRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O4/c1-5-43-27(41)18-26-25(35-14-15-36-26)11-10-24-23(31(32,33)34)19-37-28(39-24)38-22-8-6-20(7-9-22)21-12-16-40(17-13-21)29(42)44-30(2,3)4/h6-9,14-15,19,21H,5,10-13,16-18H2,1-4H3,(H,37,38,39).
What are the key properties of tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 614.67 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[3-(2-ethoxy-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71229658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).