2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol

C31H38ClF6N5O4 — CID 22674336

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol (PubChem CID 22674336) has the molecular formula C31H38ClF6N5O4 and a molecular weight of 694.12 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol
• PubChem CID: 22674336
• Molecular Formula: C31H38ClF6N5O4
• Molecular Weight: 694.12 g/mol
• Exact Mass: 693.25
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol
• SMILES: CN(C)CCO.CN(C)CCOc1ncc(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccccc2Cl)n1
• InChI: InChI=1S/C27H27ClF6N4O3.C4H11NO/c1-25(2,16-12-17(26(29,30)31)14-18(13-16)27(32,33)34)23(39)38(5)20-15-35-24(40-11-10-37(3)4)36-22(20)41-21-9-7-6-8-19(21)28;1-5(2)3-4-6/h6-9,12-15H,10-11H2,1-5H3;6H,3-4H2,1-2H3
• InChIKey: GFRXJCAOTBYKSH-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.12
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol (CID 22674336) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol is CN(C)CCO.CN(C)CCOc1ncc(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccccc2Cl)n1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol?

The InChIKey is GFRXJCAOTBYKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF6N4O3.C4H11NO/c1-25(2,16-12-17(26(29,30)31)14-18(13-16)27(32,33)34)23(39)38(5)20-15-35-24(40-11-10-37(3)4)36-22(20)41-21-9-7-6-8-19(21)28;1-5(2)3-4-6/h6-9,12-15H,10-11H2,1-5H3;6H,3-4H2,1-2H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol has a molecular weight of 694.12 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenoxy)-2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-N,2-dimethylpropanamide;2-(dimethylamino)ethanol is sourced from PubChem (CID 22674336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).