N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid

C22H19F6N3O3S — CID 171926259

IUPACN-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid
SMILESCNCc1cc(C(F)(F)F)c(Oc2ccccc2SC)c(C(F)(F)F)c1.O=C(O)c1cncnc1
InChIInChI=1S/C17H15F6NOS.C5H4N2O2/c1-24-9-10-7-11(16(18,19)20)15(12(8-10)17(21,22)23)25-13-5-3-4-6-14(13)26-2;8-5(9)4-1-6-3-7-2-4/h3-8,24H,9H2,1-2H3;1-3H,(H,8,9)
InChIKeyAJFUJKAVBMKMCI-UHFFFAOYSA-N
MW519.47 g/mol
LogP6.13
Rot. Bonds6

About N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid

N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid (PubChem CID 171926259) has the molecular formula C22H19F6N3O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid.

Molecular Properties

Compound NameN-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid
PubChem CID171926259
Molecular FormulaC22H19F6N3O3S
Molecular Weight519.47 g/mol
Exact Mass519.11
IUPAC NameN-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid
SMILESCNCc1cc(C(F)(F)F)c(Oc2ccccc2SC)c(C(F)(F)F)c1.O=C(O)c1cncnc1
InChIInChI=1S/C17H15F6NOS.C5H4N2O2/c1-24-9-10-7-11(16(18,19)20)15(12(8-10)17(21,22)23)25-13-5-3-4-6-14(13)26-2;8-5(9)4-1-6-3-7-2-4/h3-8,24H,9H2,1-2H3;1-3H,(H,8,9)
InChIKeyAJFUJKAVBMKMCI-UHFFFAOYSA-N
XLogP6.13
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid?
The IUPAC name of N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid (CID 171926259) is N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid.
What is the SMILES notation for N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid?
The canonical SMILES for N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid is CNCc1cc(C(F)(F)F)c(Oc2ccccc2SC)c(C(F)(F)F)c1.O=C(O)c1cncnc1.
What is the InChIKey of N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid?
The InChIKey is AJFUJKAVBMKMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NOS.C5H4N2O2/c1-24-9-10-7-11(16(18,19)20)15(12(8-10)17(21,22)23)25-13-5-3-4-6-14(13)26-2;8-5(9)4-1-6-3-7-2-4/h3-8,24H,9H2,1-2H3;1-3H,(H,8,9).
What are the key properties of N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid?
N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid has a molecular weight of 519.47 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(2-methylsulfanylphenoxy)-3,5-bis(trifluoromethyl)phenyl]methanamine;pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171926259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).