ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate

C22H27F3N4O4 — CID 67435827

IUPACethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cc(NCCc2ccc(OC(F)(F)F)cc2)nc(OC)n1
InChIInChI=1S/C22H27F3N4O4/c1-3-32-20(30)17-6-4-5-13-29(17)19-14-18(27-21(28-19)31-2)26-12-11-15-7-9-16(10-8-15)33-22(23,24)25/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,26,27,28)
InChIKeyITUHLRWYPHIARG-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.96
Rot. Bonds9

About ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate

ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate (PubChem CID 67435827) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate
PubChem CID67435827
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Nameethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cc(NCCc2ccc(OC(F)(F)F)cc2)nc(OC)n1
InChIInChI=1S/C22H27F3N4O4/c1-3-32-20(30)17-6-4-5-13-29(17)19-14-18(27-21(28-19)31-2)26-12-11-15-7-9-16(10-8-15)33-22(23,24)25/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,26,27,28)
InChIKeyITUHLRWYPHIARG-UHFFFAOYSA-N
XLogP3.96
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate (CID 67435827) is ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1cc(NCCc2ccc(OC(F)(F)F)cc2)nc(OC)n1.
What is the InChIKey of ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate?
The InChIKey is ITUHLRWYPHIARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-3-32-20(30)17-6-4-5-13-29(17)19-14-18(27-21(28-19)31-2)26-12-11-15-7-9-16(10-8-15)33-22(23,24)25/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate?
ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate has a molecular weight of 468.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]piperidine-2-carboxylate is sourced from PubChem (CID 67435827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).