tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate

C20H22ClF3N4O2 — CID 86675730

IUPACtert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1
InChIInChI=1S/C20H22ClF3N4O2/c1-19(2,3)30-18(29)28-9-8-13(11-28)12-4-6-14(7-5-12)26-17-25-10-15(16(21)27-17)20(22,23)24/h4-7,10,13H,8-9,11H2,1-3H3,(H,25,26,27)
InChIKeyGSLVHJKPAKKDFD-UHFFFAOYSA-N
MW442.87 g/mol
LogP5.62
Rot. Bonds3

About tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate (PubChem CID 86675730) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate
PubChem CID86675730
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC Nametert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1
InChIInChI=1S/C20H22ClF3N4O2/c1-19(2,3)30-18(29)28-9-8-13(11-28)12-4-6-14(7-5-12)26-17-25-10-15(16(21)27-17)20(22,23)24/h4-7,10,13H,8-9,11H2,1-3H3,(H,25,26,27)
InChIKeyGSLVHJKPAKKDFD-UHFFFAOYSA-N
XLogP5.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.87
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate (CID 86675730) is tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is GSLVHJKPAKKDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c1-19(2,3)30-18(29)28-9-8-13(11-28)12-4-6-14(7-5-12)26-17-25-10-15(16(21)27-17)20(22,23)24/h4-7,10,13H,8-9,11H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 442.87 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86675730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).