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

C31H36F3N5O4 — CID 118026789

IUPACtert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
SMILESCNC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-15-16-42-26(19-39)21-9-12-23(13-10-21)37-28-36-18-24(31(32,33)34)25(38-28)14-11-20-7-5-6-8-22(20)17-27(40)35-4/h5-10,12-13,18,26H,11,14-17,19H2,1-4H3,(H,35,40)(H,36,37,38)
InChIKeyDJFPWPGWIXNKHM-UHFFFAOYSA-N
MW599.65 g/mol
LogP5.62
Rot. Bonds8

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

tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate (PubChem CID 118026789) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-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-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
PubChem CID118026789
Molecular FormulaC31H36F3N5O4
Molecular Weight599.65 g/mol
Exact Mass599.27
IUPAC Nametert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
SMILESCNC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CN(C(=O)OC(C)(C)C)CCO3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-15-16-42-26(19-39)21-9-12-23(13-10-21)37-28-36-18-24(31(32,33)34)25(38-28)14-11-20-7-5-6-8-22(20)17-27(40)35-4/h5-10,12-13,18,26H,11,14-17,19H2,1-4H3,(H,35,40)(H,36,37,38)
InChIKeyDJFPWPGWIXNKHM-UHFFFAOYSA-N
XLogP5.62
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-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-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate (CID 118026789) is tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-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-(methylamino)-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-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate is CNC(=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-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The InChIKey is DJFPWPGWIXNKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-15-16-42-26(19-39)21-9-12-23(13-10-21)37-28-36-18-24(31(32,33)34)25(38-28)14-11-20-7-5-6-8-22(20)17-27(40)35-4/h5-10,12-13,18,26H,11,14-17,19H2,1-4H3,(H,35,40)(H,36,37,38).
What are the key properties of tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate has a molecular weight of 599.65 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-[2-[2-[2-(methylamino)-2-oxoethyl]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 118026789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).