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

C20H23ClF3N5O2 — CID 86712273

IUPACtert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1
InChIInChI=1S/C20H23ClF3N5O2/c1-19(2,3)31-18(30)29-8-6-12(7-9-29)15-5-4-13(10-25-15)27-17-26-11-14(16(21)28-17)20(22,23)24/h4-5,10-12H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyPMRPTWMKRPYYBT-UHFFFAOYSA-N
MW457.88 g/mol
LogP5.40
Rot. Bonds3

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

tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 86712273) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID86712273
Molecular FormulaC20H23ClF3N5O2
Molecular Weight457.88 g/mol
Exact Mass457.15
IUPAC Nametert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1
InChIInChI=1S/C20H23ClF3N5O2/c1-19(2,3)31-18(30)29-8-6-12(7-9-29)15-5-4-13(10-25-15)27-17-26-11-14(16(21)28-17)20(22,23)24/h4-5,10-12H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyPMRPTWMKRPYYBT-UHFFFAOYSA-N
XLogP5.40
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate (CID 86712273) is tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is PMRPTWMKRPYYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-19(2,3)31-18(30)29-8-6-12(7-9-29)15-5-4-13(10-25-15)27-17-26-11-14(16(21)28-17)20(22,23)24/h4-5,10-12H,6-9H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 457.88 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).