N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid

C18H19F3N2O5 — CID 20788709

IUPACN-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid
SMILESCNCCC(Oc1ncccc1C(F)(F)F)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H17F3N2O.C2H2O4/c1-20-11-9-14(12-6-3-2-4-7-12)22-15-13(16(17,18)19)8-5-10-21-15;3-1(4)2(5)6/h2-8,10,14,20H,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyIHYOIKLYJQIVKO-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.99
Rot. Bonds6

About N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid

N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid (PubChem CID 20788709) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid
PubChem CID20788709
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC NameN-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid
SMILESCNCCC(Oc1ncccc1C(F)(F)F)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H17F3N2O.C2H2O4/c1-20-11-9-14(12-6-3-2-4-7-12)22-15-13(16(17,18)19)8-5-10-21-15;3-1(4)2(5)6/h2-8,10,14,20H,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyIHYOIKLYJQIVKO-UHFFFAOYSA-N
XLogP2.99
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid?
The IUPAC name of N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid (CID 20788709) is N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid.
What is the SMILES notation for N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid?
The canonical SMILES for N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid is CNCCC(Oc1ncccc1C(F)(F)F)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid?
The InChIKey is IHYOIKLYJQIVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O.C2H2O4/c1-20-11-9-14(12-6-3-2-4-7-12)22-15-13(16(17,18)19)8-5-10-21-15;3-1(4)2(5)6/h2-8,10,14,20H,9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid?
N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid has a molecular weight of 400.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;oxalic acid is sourced from PubChem (CID 20788709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).