tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

C21H25ClF3N5O2 — CID 86675725

IUPACtert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1
InChIInChI=1S/C21H25ClF3N5O2/c1-20(2,3)32-19(31)30-10-8-29(9-11-30)13-14-4-6-15(7-5-14)27-18-26-12-16(17(22)28-18)21(23,24)25/h4-7,12H,8-11,13H2,1-3H3,(H,26,27,28)
InChIKeyYBGDGGNRLCOGRQ-UHFFFAOYSA-N
MW471.91 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 86675725) has the molecular formula C21H25ClF3N5O2 and a molecular weight of 471.91 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID86675725
Molecular FormulaC21H25ClF3N5O2
Molecular Weight471.91 g/mol
Exact Mass471.16
IUPAC Nametert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1
InChIInChI=1S/C21H25ClF3N5O2/c1-20(2,3)32-19(31)30-10-8-29(9-11-30)13-14-4-6-15(7-5-14)27-18-26-12-16(17(22)28-18)21(23,24)25/h4-7,12H,8-11,13H2,1-3H3,(H,26,27,28)
InChIKeyYBGDGGNRLCOGRQ-UHFFFAOYSA-N
XLogP4.95
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-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-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 86675725) is tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is YBGDGGNRLCOGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O2/c1-20(2,3)32-19(31)30-10-8-29(9-11-30)13-14-4-6-15(7-5-14)27-18-26-12-16(17(22)28-18)21(23,24)25/h4-7,12H,8-11,13H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 471.91 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86675725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).