1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid

C29H28F6N4O3 — CID 171930408

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid
SMILESCN(C)CCOc1ncc(-c2cccc3ccccc23)c(C(=O)O)n1.CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19N3O3.C10H9F6N/c1-22(2)10-11-25-19-20-12-16(17(21-19)18(23)24)15-9-5-7-13-6-3-4-8-14(13)15;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-9,12H,10-11H2,1-2H3,(H,23,24);2-4,17H,5H2,1H3
InChIKeyUZZFJHLXHBBFOT-UHFFFAOYSA-N
MW594.56 g/mol
LogP6.38
Rot. Bonds8

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid (PubChem CID 171930408) has the molecular formula C29H28F6N4O3 and a molecular weight of 594.56 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid
PubChem CID171930408
Molecular FormulaC29H28F6N4O3
Molecular Weight594.56 g/mol
Exact Mass594.21
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid
SMILESCN(C)CCOc1ncc(-c2cccc3ccccc23)c(C(=O)O)n1.CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19N3O3.C10H9F6N/c1-22(2)10-11-25-19-20-12-16(17(21-19)18(23)24)15-9-5-7-13-6-3-4-8-14(13)15;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-9,12H,10-11H2,1-2H3,(H,23,24);2-4,17H,5H2,1H3
InChIKeyUZZFJHLXHBBFOT-UHFFFAOYSA-N
XLogP6.38
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid
CID 158282146
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol
CID 159823645
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 162622665
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
CID 171923888
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
CID 171924884
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide
CID 161424774
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide
CID 54244080
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)propoxy]-N-methyl-5-(2-methylphenyl)pyrimidine-4-carboxamide;2-(dimethylamino)propan-1-ol
CID 161355286
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-naphthalen-1-ylbenzamide
CID 57233630
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
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-isoquinolin-5-yl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11664295
N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide
CID 10282144

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid (CID 171930408) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid is CN(C)CCOc1ncc(-c2cccc3ccccc23)c(C(=O)O)n1.CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid?
The InChIKey is UZZFJHLXHBBFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.C10H9F6N/c1-22(2)10-11-25-19-20-12-16(17(21-19)18(23)24)15-9-5-7-13-6-3-4-8-14(13)15;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-9,12H,10-11H2,1-2H3,(H,23,24);2-4,17H,5H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid has a molecular weight of 594.56 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 171930408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).