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

C21H24ClF3N4O2 — CID 86675714

IUPACtert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1
InChIInChI=1S/C21H24ClF3N4O2/c1-20(2,3)31-19(30)29-10-4-5-14(12-29)13-6-8-15(9-7-13)27-18-26-11-16(17(22)28-18)21(23,24)25/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,26,27,28)
InChIKeyRFVRFODVEDYIBO-UHFFFAOYSA-N
MW456.90 g/mol
LogP6.01
Rot. Bonds3

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

tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 86675714) has the molecular formula C21H24ClF3N4O2 and a molecular weight of 456.90 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID86675714
Molecular FormulaC21H24ClF3N4O2
Molecular Weight456.90 g/mol
Exact Mass456.15
IUPAC Nametert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1
InChIInChI=1S/C21H24ClF3N4O2/c1-20(2,3)31-19(30)29-10-4-5-14(12-29)13-6-8-15(9-7-13)27-18-26-11-16(17(22)28-18)21(23,24)25/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,26,27,28)
InChIKeyRFVRFODVEDYIBO-UHFFFAOYSA-N
XLogP6.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.90
LogP ≤ 56.01
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]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 86675714) is tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(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]piperidine-1-carboxylate?
The InChIKey is RFVRFODVEDYIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O2/c1-20(2,3)31-19(30)29-10-4-5-14(12-29)13-6-8-15(9-7-13)27-18-26-11-16(17(22)28-18)21(23,24)25/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 456.90 g/mol, XLogP of 6.01, 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]piperidine-1-carboxylate is sourced from PubChem (CID 86675714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).