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

C21H23ClF4N4O2 — CID 86712650

IUPACtert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2F)CC1
InChIInChI=1S/C21H23ClF4N4O2/c1-20(2,3)32-19(31)30-8-6-12(7-9-30)14-5-4-13(10-16(14)23)28-18-27-11-15(17(22)29-18)21(24,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,27,28,29)
InChIKeyYDFFRTHXILOKNE-UHFFFAOYSA-N
MW474.89 g/mol
LogP6.15
Rot. Bonds3

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

tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate (PubChem CID 86712650) has the molecular formula C21H23ClF4N4O2 and a molecular weight of 474.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
PubChem CID86712650
Molecular FormulaC21H23ClF4N4O2
Molecular Weight474.89 g/mol
Exact Mass474.14
IUPAC Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2F)CC1
InChIInChI=1S/C21H23ClF4N4O2/c1-20(2,3)32-19(31)30-8-6-12(7-9-30)14-5-4-13(10-16(14)23)28-18-27-11-15(17(22)29-18)21(24,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,27,28,29)
InChIKeyYDFFRTHXILOKNE-UHFFFAOYSA-N
XLogP6.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.89
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate (CID 86712650) is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate?
The InChIKey is YDFFRTHXILOKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4N4O2/c1-20(2,3)32-19(31)30-8-6-12(7-9-30)14-5-4-13(10-16(14)23)28-18-27-11-15(17(22)29-18)21(24,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate has a molecular weight of 474.89 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).