tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate

C31H35F3N4O5 — CID 71229333

IUPACtert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
SMILESCOC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H35F3N4O5/c1-30(2,3)43-29(40)38-15-16-42-26(19-38)21-9-12-23(13-10-21)36-28-35-18-24(31(32,33)34)25(37-28)14-11-20-7-5-6-8-22(20)17-27(39)41-4/h5-10,12-13,18,26H,11,14-17,19H2,1-4H3,(H,35,36,37)
InChIKeyZHFVEZBIDOQGQI-UHFFFAOYSA-N
MW600.64 g/mol
LogP6.05
Rot. Bonds8

About tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate

tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate (PubChem CID 71229333) has the molecular formula C31H35F3N4O5 and a molecular weight of 600.64 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
PubChem CID71229333
Molecular FormulaC31H35F3N4O5
Molecular Weight600.64 g/mol
Exact Mass600.26
IUPAC Nametert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
SMILESCOC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H35F3N4O5/c1-30(2,3)43-29(40)38-15-16-42-26(19-38)21-9-12-23(13-10-21)36-28-35-18-24(31(32,33)34)25(37-28)14-11-20-7-5-6-8-22(20)17-27(39)41-4/h5-10,12-13,18,26H,11,14-17,19H2,1-4H3,(H,35,36,37)
InChIKeyZHFVEZBIDOQGQI-UHFFFAOYSA-N
XLogP6.05
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate (CID 71229333) is tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate is COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The InChIKey is ZHFVEZBIDOQGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O5/c1-30(2,3)43-29(40)38-15-16-42-26(19-38)21-9-12-23(13-10-21)36-28-35-18-24(31(32,33)34)25(37-28)14-11-20-7-5-6-8-22(20)17-27(39)41-4/h5-10,12-13,18,26H,11,14-17,19H2,1-4H3,(H,35,36,37).
What are the key properties of tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate has a molecular weight of 600.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 71229333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).