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

C15H20ClF3N4O2 — CID 121375578

IUPACtert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C15H20ClF3N4O2/c1-14(2,3)25-13(24)23-6-4-5-9(8-23)21-11-10(15(17,18)19)7-20-12(16)22-11/h7,9H,4-6,8H2,1-3H3,(H,20,21,22)
InChIKeyANOMYLQVSLWURJ-UHFFFAOYSA-N
MW380.80 g/mol
LogP3.96
Rot. Bonds2

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

tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 121375578) has the molecular formula C15H20ClF3N4O2 and a molecular weight of 380.80 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID121375578
Molecular FormulaC15H20ClF3N4O2
Molecular Weight380.80 g/mol
Exact Mass380.12
IUPAC Nametert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(Cl)ncc2C(F)(F)F)C1
InChIInChI=1S/C15H20ClF3N4O2/c1-14(2,3)25-13(24)23-6-4-5-9(8-23)21-11-10(15(17,18)19)7-20-12(16)22-11/h7,9H,4-6,8H2,1-3H3,(H,20,21,22)
InChIKeyANOMYLQVSLWURJ-UHFFFAOYSA-N
XLogP3.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 121375578) is tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nc(Cl)ncc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ANOMYLQVSLWURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N4O2/c1-14(2,3)25-13(24)23-6-4-5-9(8-23)21-11-10(15(17,18)19)7-20-12(16)22-11/h7,9H,4-6,8H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 380.80 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121375578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).