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

C18H22ClF3N6O2 — CID 86712281

IUPACtert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1
InChIInChI=1S/C18H22ClF3N6O2/c1-17(2,3)30-16(29)27-6-4-12(5-7-27)28-10-11(8-24-28)25-15-23-9-13(14(19)26-15)18(20,21)22/h8-10,12H,4-7H2,1-3H3,(H,23,25,26)
InChIKeySNIPRLOCENUCOV-UHFFFAOYSA-N
MW446.86 g/mol
LogP4.66
Rot. Bonds3

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

tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86712281) has the molecular formula C18H22ClF3N6O2 and a molecular weight of 446.86 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID86712281
Molecular FormulaC18H22ClF3N6O2
Molecular Weight446.86 g/mol
Exact Mass446.14
IUPAC Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1
InChIInChI=1S/C18H22ClF3N6O2/c1-17(2,3)30-16(29)27-6-4-12(5-7-27)28-10-11(8-24-28)25-15-23-9-13(14(19)26-15)18(20,21)22/h8-10,12H,4-7H2,1-3H3,(H,23,25,26)
InChIKeySNIPRLOCENUCOV-UHFFFAOYSA-N
XLogP4.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 86712281) is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SNIPRLOCENUCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N6O2/c1-17(2,3)30-16(29)27-6-4-12(5-7-27)28-10-11(8-24-28)25-15-23-9-13(14(19)26-15)18(20,21)22/h8-10,12H,4-7H2,1-3H3,(H,23,25,26).
What are the key properties of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 446.86 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86712281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).