N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol

C33H37F6N5O3 — CID 159823645

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol (PubChem CID 159823645) has the molecular formula C33H37F6N5O3 and a molecular weight of 665.68 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol
• PubChem CID: 159823645
• Molecular Formula: C33H37F6N5O3
• Molecular Weight: 665.68 g/mol
• Exact Mass: 665.28
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol
• SMILES: CN(C)CCO.CN(C)CCOc1ncc(-c2cccc3ccccc23)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C29H26F6N4O2.C4H11NO/c1-38(2)11-12-41-27-36-16-24(23-10-6-8-19-7-4-5-9-22(19)23)25(37-27)26(40)39(3)17-18-13-20(28(30,31)32)15-21(14-18)29(33,34)35;1-5(2)3-4-6/h4-10,13-16H,11-12,17H2,1-3H3;6H,3-4H2,1-2H3
• InChIKey: NMNZZEKQTOERBU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol (CID 159823645) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol is CN(C)CCO.CN(C)CCOc1ncc(-c2cccc3ccccc23)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol?

The InChIKey is NMNZZEKQTOERBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O2.C4H11NO/c1-38(2)11-12-41-27-36-16-24(23-10-6-8-19-7-4-5-9-22(19)23)25(37-27)26(40)39(3)17-18-13-20(28(30,31)32)15-21(14-18)29(33,34)35;1-5(2)3-4-6/h4-10,13-16H,11-12,17H2,1-3H3;6H,3-4H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol has a molecular weight of 665.68 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol is sourced from PubChem (CID 159823645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).