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

C26H21F6N3O2 — CID 171923888

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ncc(C(=O)O)c(-c2cccc3ccccc23)n1
InChIInChI=1S/C16H12N2O2.C10H9F6N/c1-10-17-9-14(16(19)20)15(18-10)13-8-4-6-11-5-2-3-7-12(11)13;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-9H,1H3,(H,19,20);2-4,17H,5H2,1H3
InChIKeyFHZAKPHCWIOVLT-UHFFFAOYSA-N
MW521.46 g/mol
LogP6.75
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid (PubChem CID 171923888) has the molecular formula C26H21F6N3O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
PubChem CID171923888
Molecular FormulaC26H21F6N3O2
Molecular Weight521.46 g/mol
Exact Mass521.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ncc(C(=O)O)c(-c2cccc3ccccc23)n1
InChIInChI=1S/C16H12N2O2.C10H9F6N/c1-10-17-9-14(16(19)20)15(18-10)13-8-4-6-11-5-2-3-7-12(11)13;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-9H,1H3,(H,19,20);2-4,17H,5H2,1H3
InChIKeyFHZAKPHCWIOVLT-UHFFFAOYSA-N
XLogP6.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid (CID 171923888) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid is CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ncc(C(=O)O)c(-c2cccc3ccccc23)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is FHZAKPHCWIOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2.C10H9F6N/c1-10-17-9-14(16(19)20)15(18-10)13-8-4-6-11-5-2-3-7-12(11)13;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-9H,1H3,(H,19,20);2-4,17H,5H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 521.46 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 171923888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).