N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine

C31H33F9N4O4S — CID 25054716

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cc(C(F)(F)F)ccc1N1C[C@@H](C)O[C@@H](C)C1)c1ncc(OCCS(C)(=O)=O)cn1
InChIInChI=1S/C31H33F9N4O4S/c1-18-15-43(16-19(2)48-18)27-6-5-23(29(32,33)34)11-22(27)17-44(28-41-13-26(14-42-28)47-7-8-49(4,45)46)20(3)21-9-24(30(35,36)37)12-25(10-21)31(38,39)40/h5-6,9-14,18-20H,7-8,15-17H2,1-4H3/t18-,19+,20?
InChIKeyDIZVWHUOKWGEHK-YOFSQIOKSA-N
MW728.68 g/mol
LogP7.34
Rot. Bonds10

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (PubChem CID 25054716) has the molecular formula C31H33F9N4O4S and a molecular weight of 728.68 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
PubChem CID25054716
Molecular FormulaC31H33F9N4O4S
Molecular Weight728.68 g/mol
Exact Mass728.21
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cc(C(F)(F)F)ccc1N1C[C@@H](C)O[C@@H](C)C1)c1ncc(OCCS(C)(=O)=O)cn1
InChIInChI=1S/C31H33F9N4O4S/c1-18-15-43(16-19(2)48-18)27-6-5-23(29(32,33)34)11-22(27)17-44(28-41-13-26(14-42-28)47-7-8-49(4,45)46)20(3)21-9-24(30(35,36)37)12-25(10-21)31(38,39)40/h5-6,9-14,18-20H,7-8,15-17H2,1-4H3/t18-,19+,20?
InChIKeyDIZVWHUOKWGEHK-YOFSQIOKSA-N
XLogP7.34
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.68
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (CID 25054716) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cc(C(F)(F)F)ccc1N1C[C@@H](C)O[C@@H](C)C1)c1ncc(OCCS(C)(=O)=O)cn1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The InChIKey is DIZVWHUOKWGEHK-YOFSQIOKSA-N. The full InChI is InChI=1S/C31H33F9N4O4S/c1-18-15-43(16-19(2)48-18)27-6-5-23(29(32,33)34)11-22(27)17-44(28-41-13-26(14-42-28)47-7-8-49(4,45)46)20(3)21-9-24(30(35,36)37)12-25(10-21)31(38,39)40/h5-6,9-14,18-20H,7-8,15-17H2,1-4H3/t18-,19+,20?.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine has a molecular weight of 728.68 g/mol, XLogP of 7.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 25054716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).